Neuromedin U (Rat)

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CAS Number

117505-80-3

Synonyms

Tyr-Lys-Val-Asn-Glu-Tyr-Gln-Gly-Pro-Val-Ala-Pro-Ser-Gly-Gly-Phe-Phe-Leu-Phe-Arg-Pro-Arg-Asn-NH2

Smiles

CC (C) CC (C (=O) NC (CC1=CC=CC=C1) C (=O) NC (CCCNC (=N) N) C (=O) N2CCCC2C (=O) NC (CCCNC (=N) N) C (=O) NC (CC (=O) N) C (=O) N) NC (=O) C (CC3=CC=CC=C3) NC (=O) C (CC4=CC=CC=C4) NC (=O) CNC (=O) CNC (=O) C (CO) NC (=O) C5CCCN5C (=O) C (C) NC (=O) C (C (C) C) NC (=O) C6CCCN6C (=O) CNC (=O) C (CCC (=O) N) NC (=O) C (CC7=CC=C (C=C7) O) NC (=O) C (CCC (=O) O) NC (=O) C (CC (=O) N) NC (=O) C (C (C) C) NC (=O) C (CCCCN) NC (=O) C (CC8=CC=C (C=C8) O) N

Molecular Formula

C124H180N34O31

Molecular Weight

2,643 g/mol

Controlled

Chemical Information

Neuromedin U (rat)

CAS Number	117505-80-3
PubChem CID	71311710
IUPAC Name	(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular Formula	C124H180N34O31
Molecular Weight	2643.0
XLogP	-6.7
Topological Polar Surface Area	1060
Hydrogen Bond Donor Count	35
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	81
Heavy Atom Count	189
Formal Charge	0
Complexity	6040

SMILES

C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]6CCCN6C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC8=CC=C(C=C8)O)N

InChI

InChI=1S/C124H180N34O31/c1-66(2)54-84(110(177)150-86(57-71-26-13-9-14-27-71)113(180)146-82(32-20-50-136-124(133)134)122(189)158-53-23-35-93(158)116(183)145-79(31-19-49-135-123(131)132)107(174)147-83(103(130)170)60-95(128)163)148-114(181)87(58-72-28-15-10-16-29-72)151-111(178)85(56-70-24-11-8-12-25-70)141-98(166)63-137-97(165)62-138-106(173)90(65-159)153-117(184)92-34-22-52-157(92)121(188)69(7)140-119(186)101(67(3)4)155-118(185)91-33-21-51-156(91)99(167)64-139-105(172)80(44-46-94(127)162)143-112(179)88(59-74-38-42-76(161)43-39-74)149-108(175)81(45-47-100(168)169)144-115(182)89(61-96(129)164)152-120(187)102(68(5)6)154-109(176)78(30-17-18-48-125)142-104(171)77(126)55-73-36-40-75(160)41-37-73/h8-16,24-29,36-43,66-69,77-93,101-102,159-161H,17-23,30-35,44-65,125-126H2,1-7H3,(H2,127,162)(H2,128,163)(H2,129,164)(H2,130,170)(H,137,165)(H,138,173)(H,139,172)(H,140,186)(H,141,166)(H,142,171)(H,143,179)(H,144,182)(H,145,183)(H,146,180)(H,147,174)(H,148,181)(H,149,175)(H,150,177)(H,151,178)(H,152,187)(H,153,184)(H,154,176)(H,155,185)(H,168,169)(H4,131,132,135)(H4,133,134,136)/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-/m0/s1

InChIKey

YYDRKWCPVLDJJD-XOXVDEAXSA-N

Chemical Structure

2D Structure

CAS: 117505-80-3

CID: 71311710

Formula: C124H180N34O31

MW: 2643.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	2643.0
XLogP3	-6.7
Hydrogen Bond Donor Count	35
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	81
Exact Mass	2642.3587299
Monoisotopic Mass	2641.3553751
Topological Polar Surface Area	1060 Å²
Heavy Atom Count	189
Formal Charge	0
Complexity	6040
Isotope Atom Count	0
Defined Atom Stereocenter Count	20
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Neuromedin U (Rat)

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