(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide

C30H35N3O3 — CID 100651050

IUPAC(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C30H35N3O3/c1-4-21(3)31-29(35)25(5-2)33(20-22-12-7-6-8-13-22)27(34)18-11-19-32-26-17-10-15-23-14-9-16-24(28(23)26)30(32)36/h6-10,12-17,21,25H,4-5,11,18-20H2,1-3H3,(H,31,35)/t21-,25+/m0/s1
InChIKeyFWKHPRRHJFVFFN-SQJMNOBHSA-N
MW485.63 g/mol
LogP5.30
Rot. Bonds11

About (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100651050) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100651050
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C30H35N3O3/c1-4-21(3)31-29(35)25(5-2)33(20-22-12-7-6-8-13-22)27(34)18-11-19-32-26-17-10-15-23-14-9-16-24(28(23)26)30(32)36/h6-10,12-17,21,25H,4-5,11,18-20H2,1-3H3,(H,31,35)/t21-,25+/m0/s1
InChIKeyFWKHPRRHJFVFFN-SQJMNOBHSA-N
XLogP5.30
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 100685555
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 133233770
(2S)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 100542053
(2R)-2-[benzyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100646679
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]butanamide
CID 100741516
2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclopentylbutanamide
CID 132619008
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-oxobenzo[cd]indol-1-yl)-N-(2-phenylethyl)butanamide
CID 100637398
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
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 133225821
(2R)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100684972
(2S)-N-[(2S)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100714248

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100651050) is (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23.
What is the InChIKey of (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is FWKHPRRHJFVFFN-SQJMNOBHSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-4-21(3)31-29(35)25(5-2)33(20-22-12-7-6-8-13-22)27(34)18-11-19-32-26-17-10-15-23-14-9-16-24(28(23)26)30(32)36/h6-10,12-17,21,25H,4-5,11,18-20H2,1-3H3,(H,31,35)/t21-,25+/m0/s1.
What are the key properties of (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 485.63 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100651050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).