(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C70H85N17O15S — CID 73443079

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NN)nc1)C(C)C)C(=O)O
InChIInChI=1S/C70H85N17O15S/c1-38(2)60(69(100)76-36-59(91)79-56(32-45-35-73-37-77-45)68(99)84-53(28-40-10-6-5-7-11-40)66(97)81-51(70(101)102)26-27-103-4)86-61(92)39(3)78-64(95)55(31-44-34-74-49-13-9-8-12-48(44)49)85-63(94)50(23-24-57(71)90)80-65(96)54(30-42-16-21-47(89)22-17-42)83-67(98)52(29-41-14-19-46(88)20-15-41)82-62(93)43-18-25-58(87-72)75-33-43/h5-22,25,33-35,37-39,50-56,60,74,88-89H,23-24,26-32,36,72H2,1-4H3,(H2,71,90)(H,73,77)(H,75,87)(H,76,100)(H,78,95)(H,79,91)(H,80,96)(H,81,97)(H,82,93)(H,83,98)(H,84,99)(H,85,94)(H,86,92)(H,101,102)/t39-,50-,51-,52+,53+,54+,55-,56-,60-/m0/s1
InChIKeyQXKKJRYINMVXIY-HAEJGFLQSA-N
MW1436.62 g/mol
LogP0.07
Rot. Bonds39

About (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 73443079) has the molecular formula C70H85N17O15S and a molecular weight of 1436.62 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID73443079
Molecular FormulaC70H85N17O15S
Molecular Weight1436.62 g/mol
Exact Mass1435.61
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NN)nc1)C(C)C)C(=O)O
InChIInChI=1S/C70H85N17O15S/c1-38(2)60(69(100)76-36-59(91)79-56(32-45-35-73-37-77-45)68(99)84-53(28-40-10-6-5-7-11-40)66(97)81-51(70(101)102)26-27-103-4)86-61(92)39(3)78-64(95)55(31-44-34-74-49-13-9-8-12-48(44)49)85-63(94)50(23-24-57(71)90)80-65(96)54(30-42-16-21-47(89)22-17-42)83-67(98)52(29-41-14-19-46(88)20-15-41)82-62(93)43-18-25-58(87-72)75-33-43/h5-22,25,33-35,37-39,50-56,60,74,88-89H,23-24,26-32,36,72H2,1-4H3,(H2,71,90)(H,73,77)(H,75,87)(H,76,100)(H,78,95)(H,79,91)(H,80,96)(H,81,97)(H,82,93)(H,83,98)(H,84,99)(H,85,94)(H,86,92)(H,101,102)/t39-,50-,51-,52+,53+,54+,55-,56-,60-/m0/s1
InChIKeyQXKKJRYINMVXIY-HAEJGFLQSA-N
XLogP0.07
TPSA507.26 Ų
H-Bond Donors18
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.62
LogP ≤ 50.07
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

Glucagon
CID 16132283
Endothelin-1
CID 16212950
Alpha-msh
CID 16133793
Sarafotoxin S6b
CID 71308726
Endothelin
CID 44284481
Glucagon Hydrochloride
CID 16186213
BQ 3020
CID 16133801
Ac-YRMEHdFRWG-NH2
CID 25078192
Ac-YRC(Me)*EHdFRWC(Me)NH2
CID 25078242
Ac-YR[CEH(pF-dF)RWC]-NH2
CID 44400321
Ac-YR[CE(1-Me-H)dFRWC]-NH2
CID 44400322
Ac-YR[CEHdFRWC]-NH2
CID 44400370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 73443079) is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(NN)nc1)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QXKKJRYINMVXIY-HAEJGFLQSA-N. The full InChI is InChI=1S/C70H85N17O15S/c1-38(2)60(69(100)76-36-59(91)79-56(32-45-35-73-37-77-45)68(99)84-53(28-40-10-6-5-7-11-40)66(97)81-51(70(101)102)26-27-103-4)86-61(92)39(3)78-64(95)55(31-44-34-74-49-13-9-8-12-48(44)49)85-63(94)50(23-24-57(71)90)80-65(96)54(30-42-16-21-47(89)22-17-42)83-67(98)52(29-41-14-19-46(88)20-15-41)82-62(93)43-18-25-58(87-72)75-33-43/h5-22,25,33-35,37-39,50-56,60,74,88-89H,23-24,26-32,36,72H2,1-4H3,(H2,71,90)(H,73,77)(H,75,87)(H,76,100)(H,78,95)(H,79,91)(H,80,96)(H,81,97)(H,82,93)(H,83,98)(H,84,99)(H,85,94)(H,86,92)(H,101,102)/t39-,50-,51-,52+,53+,54+,55-,56-,60-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 1436.62 g/mol, XLogP of 0.07, 39 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[(6-hydrazinylpyridine-3-carbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 73443079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).