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Neuropeptide S (rat)

CAT: 0121-4046860.1000Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0121-4046860.1000Size:1 mg
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CAS Number
412938-75-1
Specifications
H-6164.1000
Synonyms
NPS (rat)
Sequence
H-Ser-Phe-Arg-Asn-Gly-Val-Gly-Ser-Gly-Val-Lys-Lys-Thr-Ser-Phe-Arg-Arg-Ala-Lys-Gln-OH
Molecular Formula
C₉₅H₁₆₀N₃₄O₂₇
Molecular Weight
2210.53
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Neuropeptide S (rat)
CAS Number412938-75-1
PubChem CID16153612
IUPAC Name(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC95H160N34O27
Molecular Weight2210.5
XLogP-13.5
Topological Polar Surface Area1050
Hydrogen Bond Donor Count39
Hydrogen Bond Acceptor Count34
Rotatable Bond Count81
Heavy Atom Count156
Formal Charge0
Complexity4650
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C95H160N34O27/c1-49(2)73(127-71(137)44-111-78(141)65(42-69(101)135)125-84(147)61(31-21-39-110-95(106)107)120-86(149)63(123-77(140)55(99)46-130)40-53-22-9-7-10-23-53)89(152)113-43-70(136)115-66(47-131)79(142)112-45-72(138)128-74(50(3)4)90(153)121-57(27-14-17-35-97)81(144)117-58(28-15-18-36-98)85(148)129-75(52(6)133)91(154)126-67(48-132)88(151)124-64(41-54-24-11-8-12-25-54)87(150)119-60(30-20-38-109-94(104)105)82(145)118-59(29-19-37-108-93(102)103)80(143)114-51(5)76(139)116-56(26-13-16-34-96)83(146)122-62(92(155)156)32-33-68(100)134/h7-12,22-25,49-52,55-67,73-75,130-133H,13-21,26-48,96-99H2,1-6H3,(H2,100,134)(H2,101,135)(H,111,141)(H,112,142)(H,113,152)(H,114,143)(H,115,136)(H,116,139)(H,117,144)(H,118,145)(H,119,150)(H,120,149)(H,121,153)(H,122,146)(H,123,140)(H,124,151)(H,125,147)(H,126,154)(H,127,137)(H,128,138)(H,129,148)(H,155,156)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
InChIKey
RLPBYGCOBLSFSK-HDNLQJMQSA-N
Chemical Structure
2D Structure
2D structure of Neuropeptide S (rat)
CAS: 412938-75-1
CID: 16153612
Formula: C95H160N34O27
MW: 2210.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2210.5
XLogP3-13.5
Hydrogen Bond Donor Count39
Hydrogen Bond Acceptor Count34
Rotatable Bond Count81
Exact Mass2210.2225708
Monoisotopic Mass2209.2192160
Topological Polar Surface Area1050 Ų
Heavy Atom Count156
Formal Charge0
Complexity4650
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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