(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

C30H31Cl2N3O3 — CID 100579138

IUPAC(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C30H31Cl2N3O3/c1-2-25(29(37)33-21-10-4-3-5-11-21)34(17-19-14-15-23(31)24(32)16-19)27(36)18-35-26-13-7-9-20-8-6-12-22(28(20)26)30(35)38/h6-9,12-16,21,25H,2-5,10-11,17-18H2,1H3,(H,33,37)/t25-/m0/s1
InChIKeyWZSQDTBICITPHH-VWLOTQADSA-N
MW552.50 g/mol
LogP6.36
Rot. Bonds8

About (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (PubChem CID 100579138) has the molecular formula C30H31Cl2N3O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
PubChem CID100579138
Molecular FormulaC30H31Cl2N3O3
Molecular Weight552.50 g/mol
Exact Mass551.17
IUPAC Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C30H31Cl2N3O3/c1-2-25(29(37)33-21-10-4-3-5-11-21)34(17-19-14-15-23(31)24(32)16-19)27(36)18-35-26-13-7-9-20-8-6-12-22(28(20)26)30(35)38/h6-9,12-16,21,25H,2-5,10-11,17-18H2,1H3,(H,33,37)/t25-/m0/s1
InChIKeyWZSQDTBICITPHH-VWLOTQADSA-N
XLogP6.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 56.36
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
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100525524
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100552601
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100597621
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 100572896
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide
CID 132621076
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100587280
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132728951
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175751
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 100504147
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133212458
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100537197

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide (CID 100579138) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?
The InChIKey is WZSQDTBICITPHH-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3/c1-2-25(29(37)33-21-10-4-3-5-11-21)34(17-19-14-15-23(31)24(32)16-19)27(36)18-35-26-13-7-9-20-8-6-12-22(28(20)26)30(35)38/h6-9,12-16,21,25H,2-5,10-11,17-18H2,1H3,(H,33,37)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide has a molecular weight of 552.50 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 100579138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).