N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

C37H38FN3O3 — CID 100620969

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C37H38FN3O3/c38-29-21-19-27(20-22-29)25-41(33(24-26-10-3-1-4-11-26)36(43)39-30-14-5-2-6-15-30)34(42)18-9-23-40-32-17-8-13-28-12-7-16-31(35(28)32)37(40)44/h1,3-4,7-8,10-13,16-17,19-22,30,33H,2,5-6,9,14-15,18,23-25H2,(H,39,43)/t33-/m0/s1
InChIKeyWPKOEFPPNYSAKW-XIFFEERXSA-N
MW591.73 g/mol
LogP6.81
Rot. Bonds11

About N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (PubChem CID 100620969) has the molecular formula C37H38FN3O3 and a molecular weight of 591.73 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
PubChem CID100620969
Molecular FormulaC37H38FN3O3
Molecular Weight591.73 g/mol
Exact Mass591.29
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C37H38FN3O3/c38-29-21-19-27(20-22-29)25-41(33(24-26-10-3-1-4-11-26)36(43)39-30-14-5-2-6-15-30)34(42)18-9-23-40-32-17-8-13-28-12-7-16-31(35(28)32)37(40)44/h1,3-4,7-8,10-13,16-17,19-22,30,33H,2,5-6,9,14-15,18,23-25H2,(H,39,43)/t33-/m0/s1
InChIKeyWPKOEFPPNYSAKW-XIFFEERXSA-N
XLogP6.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 56.81
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
2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
CID 132619008
2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175751
N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100690053
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100620934
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133252738
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
CID 132619009
2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626332
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-cyclohexylbutanamide
CID 100525524
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133212458
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252718
2-[(4-fluorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622592

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide (CID 100620969) is N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
The InChIKey is WPKOEFPPNYSAKW-XIFFEERXSA-N. The full InChI is InChI=1S/C37H38FN3O3/c38-29-21-19-27(20-22-29)25-41(33(24-26-10-3-1-4-11-26)36(43)39-30-14-5-2-6-15-30)34(42)18-9-23-40-32-17-8-13-28-12-7-16-31(35(28)32)37(40)44/h1,3-4,7-8,10-13,16-17,19-22,30,33H,2,5-6,9,14-15,18,23-25H2,(H,39,43)/t33-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide has a molecular weight of 591.73 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide is sourced from PubChem (CID 100620969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).