(3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one

C40H46ClN5O4 — CID 163931364

IUPAC(3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one
SMILESCC(=O)C(CC(C)C)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)N2CCN[C@@H](Cc3cccc(Cl)c3)C2=O)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C40H46ClN5O4/c1-26(2)20-35(27(3)47)45-18-19-46(36(39(45)49)23-28-10-5-4-6-11-28)40(50)37(24-30-25-43-33-15-8-7-14-32(30)33)44-17-16-42-34(38(44)48)22-29-12-9-13-31(41)21-29/h4-15,21,25-26,34-37,42-43H,16-20,22-24H2,1-3H3/t34-,35?,36-,37?/m0/s1
InChIKeyWWWGSVIEQQGLEH-IQZLLEMLSA-N
MW696.29 g/mol
LogP5.06
Rot. Bonds12

About (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one

(3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one (PubChem CID 163931364) has the molecular formula C40H46ClN5O4 and a molecular weight of 696.29 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one
PubChem CID163931364
Molecular FormulaC40H46ClN5O4
Molecular Weight696.29 g/mol
Exact Mass695.32
IUPAC Name(3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one
SMILESCC(=O)C(CC(C)C)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)N2CCN[C@@H](Cc3cccc(Cl)c3)C2=O)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C40H46ClN5O4/c1-26(2)20-35(27(3)47)45-18-19-46(36(39(45)49)23-28-10-5-4-6-11-28)40(50)37(24-30-25-43-33-15-8-7-14-32(30)33)44-17-16-42-34(38(44)48)22-29-12-9-13-31(41)21-29/h4-15,21,25-26,34-37,42-43H,16-20,22-24H2,1-3H3/t34-,35?,36-,37?/m0/s1
InChIKeyWWWGSVIEQQGLEH-IQZLLEMLSA-N
XLogP5.06
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.29
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one with MolForge

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Related Compounds

2-[3-benzyl-4-[2-[3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]-4-methylpentanamide
CID 123779822
(2S)-6-amino-2-[(3S)-3-benzyl-4-[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]hexanamide
CID 118464591
(2S)-2-[[(2S)-2-[[(2S)-2-[(3S)-3-benzyl-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 126566274
N-benzyl-2-[(3R)-3-(1H-indol-3-ylmethyl)-2-oxopiperazin-1-yl]-3-phenylbutanamide
CID 67634015
1-[1-[benzyl(methyl)amino]-3-phenylpropan-2-yl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 22906956
[1-[(2S)-4-methyl-2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]piperidin-4-yl] 2-phenylacetate
CID 138685881
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
N-[(3-chlorophenyl)methyl]-4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxamide
CID 110616503
(3R)-1-[2-(3-hydroxyphenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 54467062
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
CID 6589729
(3S)-3-(1H-indol-3-ylmethyl)-1-(2-phenylethyl)piperazin-2-one;hydrochloride
CID 70203042
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one?
The IUPAC name of (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one (CID 163931364) is (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one.
What is the SMILES notation for (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one?
The canonical SMILES for (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one is CC(=O)C(CC(C)C)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)N2CCN[C@@H](Cc3cccc(Cl)c3)C2=O)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one?
The InChIKey is WWWGSVIEQQGLEH-IQZLLEMLSA-N. The full InChI is InChI=1S/C40H46ClN5O4/c1-26(2)20-35(27(3)47)45-18-19-46(36(39(45)49)23-28-10-5-4-6-11-28)40(50)37(24-30-25-43-33-15-8-7-14-32(30)33)44-17-16-42-34(38(44)48)22-29-12-9-13-31(41)21-29/h4-15,21,25-26,34-37,42-43H,16-20,22-24H2,1-3H3/t34-,35?,36-,37?/m0/s1.
What are the key properties of (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one?
(3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one has a molecular weight of 696.29 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-[2-[(3S)-3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-1-(5-methyl-2-oxohexan-3-yl)piperazin-2-one is sourced from PubChem (CID 163931364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).