2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide

C31H35N3O3 — CID 132619008

IUPAC2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C31H35N3O3/c1-2-26(30(36)32-24-15-6-7-16-24)34(21-22-11-4-3-5-12-22)28(35)19-10-20-33-27-18-9-14-23-13-8-17-25(29(23)27)31(33)37/h3-5,8-9,11-14,17-18,24,26H,2,6-7,10,15-16,19-21H2,1H3,(H,32,36)
InChIKeyAPKLLLIOENPSSP-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.45
Rot. Bonds10

About 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide

2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide (PubChem CID 132619008) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
PubChem CID132619008
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C31H35N3O3/c1-2-26(30(36)32-24-15-6-7-16-24)34(21-22-11-4-3-5-12-22)28(35)19-10-20-33-27-18-9-14-23-13-8-17-25(29(23)27)31(33)37/h3-5,8-9,11-14,17-18,24,26H,2,6-7,10,15-16,19-21H2,1H3,(H,32,36)
InChIKeyAPKLLLIOENPSSP-UHFFFAOYSA-N
XLogP5.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 132621476
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100525524
(2S)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 100542053
2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626332
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100620969
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
CID 132619009
(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651050
N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132675636
N-benzyl-4-(2-oxobenzo[cd]indol-1-yl)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646079
(2S)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100545991
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175751
N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132616180

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide (CID 132619008) is 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide?
The InChIKey is APKLLLIOENPSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-2-26(30(36)32-24-15-6-7-16-24)34(21-22-11-4-3-5-12-22)28(35)19-10-20-33-27-18-9-14-23-13-8-17-25(29(23)27)31(33)37/h3-5,8-9,11-14,17-18,24,26H,2,6-7,10,15-16,19-21H2,1H3,(H,32,36).
What are the key properties of 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide?
2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide has a molecular weight of 497.64 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132619008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).