(2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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

C42H44ClN9O6 — CID 126961665

IUPAC(2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C42H44ClN9O6/c43-28-7-5-24(6-8-28)17-35(52-42(58)37(49-38(54)11-14-44)20-27-23-48-33-10-9-29(53)21-31(27)33)41(57)51-36(18-25-12-15-46-16-13-25)40(56)50-34(39(45)55)19-26-22-47-32-4-2-1-3-30(26)32/h1-10,12-13,15-16,21-23,34-37,47-48,53H,11,14,17-20,44H2,(H2,45,55)(H,49,54)(H,50,56)(H,51,57)(H,52,58)/t34-,35+,36+,37+/m1/s1
InChIKeyVDHAMBWLCJVNCY-HQPLKVBUSA-N
MW806.32 g/mol
LogP2.45
Rot. Bonds18

About (2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-3-(1H-indol-3-yl)-1-oxopropan-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 126961665) has the molecular formula C42H44ClN9O6 and a molecular weight of 806.32 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-3-(1H-indol-3-yl)-1-oxopropan-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 CID126961665
Molecular FormulaC42H44ClN9O6
Molecular Weight806.32 g/mol
Exact Mass805.31
IUPAC Name(2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C42H44ClN9O6/c43-28-7-5-24(6-8-28)17-35(52-42(58)37(49-38(54)11-14-44)20-27-23-48-33-10-9-29(53)21-31(27)33)41(57)51-36(18-25-12-15-46-16-13-25)40(56)50-34(39(45)55)19-26-22-47-32-4-2-1-3-30(26)32/h1-10,12-13,15-16,21-23,34-37,47-48,53H,11,14,17-20,44H2,(H2,45,55)(H,49,54)(H,50,56)(H,51,57)(H,52,58)/t34-,35+,36+,37+/m1/s1
InChIKeyVDHAMBWLCJVNCY-HQPLKVBUSA-N
XLogP2.45
TPSA250.21 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.32
LogP ≤ 52.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-3-(1H-indol-3-yl)-1-oxopropan-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-3-(1H-indol-3-yl)-1-oxopropan-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 126961665) is (2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-3-(1H-indol-3-yl)-1-oxopropan-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-3-(1H-indol-3-yl)-1-oxopropan-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](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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 VDHAMBWLCJVNCY-HQPLKVBUSA-N. The full InChI is InChI=1S/C42H44ClN9O6/c43-28-7-5-24(6-8-28)17-35(52-42(58)37(49-38(54)11-14-44)20-27-23-48-33-10-9-29(53)21-31(27)33)41(57)51-36(18-25-12-15-46-16-13-25)40(56)50-34(39(45)55)19-26-22-47-32-4-2-1-3-30(26)32/h1-10,12-13,15-16,21-23,34-37,47-48,53H,11,14,17-20,44H2,(H2,45,55)(H,49,54)(H,50,56)(H,51,57)(H,52,58)/t34-,35+,36+,37+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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-3-(1H-indol-3-yl)-1-oxopropan-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 806.32 g/mol, XLogP of 2.45, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-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 126961665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).