ELA-11 (human) 1mg

CAT: 0628-A23457-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A23457-1Size:1 mg

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CAS Number

1784687-32-6

Chemical Information

Elabela/Toddler-11

CAS Number	1784687-32-6
PubChem CID	127043376
IUPAC Name	(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
Molecular Formula	C58H90N16O13S2
Molecular Weight	1283.6
XLogP	-2.7
Topological Polar Surface Area	468
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	34
Heavy Atom Count	89
Formal Charge	0
Complexity	2470

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCSC)NC(=O)[C@H](CS)N

InChI

InChI=1S/C58H90N16O13S2/c1-32(2)25-39(68-52(81)43-16-10-21-72(43)54(83)38(19-24-89-5)66-47(76)36(59)30-88)49(78)67-40(27-35-28-62-31-64-35)50(79)70-42(29-75)51(80)65-37(15-9-20-63-58(60)61)48(77)71-46(33(3)4)56(85)73-22-11-17-44(73)53(82)69-41(26-34-13-7-6-8-14-34)55(84)74-23-12-18-45(74)57(86)87/h6-8,13-14,28,31-33,36-46,75,88H,9-12,15-27,29-30,59H2,1-5H3,(H,62,64)(H,65,80)(H,66,76)(H,67,78)(H,68,81)(H,69,82)(H,70,79)(H,71,77)(H,86,87)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1

InChIKey

XXKPNJFJXZBRMX-HDKAIKTRSA-N

Chemical Structure

2D Structure

CAS: 1784687-32-6

CID: 127043376

Formula: C58H90N16O13S2

MW: 1283.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1283.6
XLogP3	-2.7
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	34
Exact Mass	1282.63146934
Monoisotopic Mass	1282.63146934
Topological Polar Surface Area	468 Å²
Heavy Atom Count	89
Formal Charge	0
Complexity	2470
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
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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JWC68732-01	Ela-11 (human)
007-22	ELA-11 / prepro-ELA (44-54) (Human)
HY-P2197A-01	ELA-11 (human) (TFA)
T76053-01	ELA-11 (human) TFA
LAD97305-01	ELA-14 (human)
TP2096	ELA-21 (human)
FSC20579	ELA-32 (human)
007-36	Ela-16 (Human)
QY-E05940	Human Elabela (ELA)

ELA-11 (human) 1mg

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