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

C39H45ClN6O4 — CID 123779822

IUPAC2-[3-benzyl-4-[2-[3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]-4-methylpentanamide
SMILESCC(C)CC(C(N)=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)N2CCNC(Cc3cccc(Cl)c3)C2=O)C(Cc2ccccc2)C1=O
InChIInChI=1S/C39H45ClN6O4/c1-25(2)19-33(36(41)47)45-17-18-46(34(38(45)49)22-26-9-4-3-5-10-26)39(50)35(23-28-24-43-31-14-7-6-13-30(28)31)44-16-15-42-32(37(44)48)21-27-11-8-12-29(40)20-27/h3-14,20,24-25,32-35,42-43H,15-19,21-23H2,1-2H3,(H2,41,47)
InChIKeyVADNHGKJBMSWLZ-UHFFFAOYSA-N
MW697.28 g/mol
LogP3.96
Rot. Bonds12

About 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

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 (PubChem CID 123779822) has the molecular formula C39H45ClN6O4 and a molecular weight of 697.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-benzyl-4-[2-[3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]-4-methylpentanamide
PubChem CID123779822
Molecular FormulaC39H45ClN6O4
Molecular Weight697.28 g/mol
Exact Mass696.32
IUPAC Name2-[3-benzyl-4-[2-[3-[(3-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-3-(1H-indol-3-yl)propanoyl]-2-oxopiperazin-1-yl]-4-methylpentanamide
SMILESCC(C)CC(C(N)=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)N2CCNC(Cc3cccc(Cl)c3)C2=O)C(Cc2ccccc2)C1=O
InChIInChI=1S/C39H45ClN6O4/c1-25(2)19-33(36(41)47)45-17-18-46(34(38(45)49)22-26-9-4-3-5-10-26)39(50)35(23-28-24-43-31-14-7-6-13-30(28)31)44-16-15-42-32(37(44)48)21-27-11-8-12-29(40)20-27/h3-14,20,24-25,32-35,42-43H,15-19,21-23H2,1-2H3,(H2,41,47)
InChIKeyVADNHGKJBMSWLZ-UHFFFAOYSA-N
XLogP3.96
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.28
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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-chlorophenyl)-[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 113086444
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
(2S)-2-[3-methyl-4-[(2S)-4-methyl-2-[3-(2-methylpropyl)-2-oxopiperazin-1-yl]pentanoyl]-2-oxopiperazin-1-yl]pentanediamide
CID 129190936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(C(N)=O)N1CCN(C(=O)C(Cc2c[nH]c3ccccc23)N2CCNC(Cc3cccc(Cl)c3)C2=O)C(Cc2ccccc2)C1=O.
What is the InChIKey of 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?
The InChIKey is VADNHGKJBMSWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN6O4/c1-25(2)19-33(36(41)47)45-17-18-46(34(38(45)49)22-26-9-4-3-5-10-26)39(50)35(23-28-24-43-31-14-7-6-13-30(28)31)44-16-15-42-32(37(44)48)21-27-11-8-12-29(40)20-27/h3-14,20,24-25,32-35,42-43H,15-19,21-23H2,1-2H3,(H2,41,47).
What are the key properties of 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?
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 has a molecular weight of 697.28 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123779822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).