(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide

C30H33N3O3 — CID 100525524

IUPAC(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C30H33N3O3/c1-2-25(29(35)31-23-15-7-4-8-16-23)32(19-21-11-5-3-6-12-21)27(34)20-33-26-18-10-14-22-13-9-17-24(28(22)26)30(33)36/h3,5-6,9-14,17-18,23,25H,2,4,7-8,15-16,19-20H2,1H3,(H,31,35)/t25-/m1/s1
InChIKeyKHICOMAPZPEYTN-RUZDIDTESA-N
MW483.61 g/mol
LogP5.06
Rot. Bonds8

About (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100525524) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100525524
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C30H33N3O3/c1-2-25(29(35)31-23-15-7-4-8-16-23)32(19-21-11-5-3-6-12-21)27(34)20-33-26-18-10-14-22-13-9-17-24(28(22)26)30(33)36/h3,5-6,9-14,17-18,23,25H,2,4,7-8,15-16,19-20H2,1H3,(H,31,35)/t25-/m1/s1
InChIKeyKHICOMAPZPEYTN-RUZDIDTESA-N
XLogP5.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100597621
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132621076
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100552601
2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
CID 132619008
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100579138
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-ethylbutanamide
CID 132668749
(2S)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100539992
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133263854
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132718936
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133212458

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide (CID 100525524) is (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is KHICOMAPZPEYTN-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N3O3/c1-2-25(29(35)31-23-15-7-4-8-16-23)32(19-21-11-5-3-6-12-21)27(34)20-33-26-18-10-14-22-13-9-17-24(28(22)26)30(33)36/h3,5-6,9-14,17-18,23,25H,2,4,7-8,15-16,19-20H2,1H3,(H,31,35)/t25-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 483.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100525524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).