(2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide

C39H42ClN9O6 — CID 126961666

IUPAC(2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide
SMILESNCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1ccncc1)C(N)=O
InChIInChI=1S/C39H42ClN9O6/c40-27-3-1-23(2-4-27)18-32(49-39(55)34(46-35(51)7-12-41)20-26-22-45-30-6-5-28(50)21-29(26)30)38(54)48-33(19-25-10-15-44-16-11-25)37(53)47-31(36(42)52)17-24-8-13-43-14-9-24/h1-6,8-11,13-16,21-22,31-34,45,50H,7,12,17-20,41H2,(H2,42,52)(H,46,51)(H,47,53)(H,48,54)(H,49,55)/t31-,32+,33+,34+/m1/s1
InChIKeyANJFLFFBXUHKJM-WNQXLSPZSA-N
MW768.28 g/mol
LogP1.36
Rot. Bonds18

About (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide

(2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide (PubChem CID 126961666) has the molecular formula C39H42ClN9O6 and a molecular weight of 768.28 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide
PubChem CID126961666
Molecular FormulaC39H42ClN9O6
Molecular Weight768.28 g/mol
Exact Mass767.29
IUPAC Name(2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide
SMILESNCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1ccncc1)C(N)=O
InChIInChI=1S/C39H42ClN9O6/c40-27-3-1-23(2-4-27)18-32(49-39(55)34(46-35(51)7-12-41)20-26-22-45-30-6-5-28(50)21-29(26)30)38(54)48-33(19-25-10-15-44-16-11-25)37(53)47-31(36(42)52)17-24-8-13-43-14-9-24/h1-6,8-11,13-16,21-22,31-34,45,50H,7,12,17-20,41H2,(H2,42,52)(H,46,51)(H,47,53)(H,48,54)(H,49,55)/t31-,32+,33+,34+/m1/s1
InChIKeyANJFLFFBXUHKJM-WNQXLSPZSA-N
XLogP1.36
TPSA247.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.28
LogP ≤ 51.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide (CID 126961666) is (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide is NCCC(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1ccncc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide?
The InChIKey is ANJFLFFBXUHKJM-WNQXLSPZSA-N. The full InChI is InChI=1S/C39H42ClN9O6/c40-27-3-1-23(2-4-27)18-32(49-39(55)34(46-35(51)7-12-41)20-26-22-45-30-6-5-28(50)21-29(26)30)38(54)48-33(19-25-10-15-44-16-11-25)37(53)47-31(36(42)52)17-24-8-13-43-14-9-24/h1-6,8-11,13-16,21-22,31-34,45,50H,7,12,17-20,41H2,(H2,42,52)(H,46,51)(H,47,53)(H,48,54)(H,49,55)/t31-,32+,33+,34+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide?
(2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide has a molecular weight of 768.28 g/mol, XLogP of 1.36, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanamide is sourced from PubChem (CID 126961666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).