(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide

C30H32N2O6 — CID 44581389

IUPAC(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide
SMILESCOc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C30H32N2O6/c1-37-23-13-15-27(38-2)24(20-23)26(33)14-16-28(34)32-25(19-22-11-7-4-8-12-22)29(35)30(36)31-18-17-21-9-5-3-6-10-21/h3-13,15,20,25H,14,16-19H2,1-2H3,(H,31,36)(H,32,34)/t25-/m0/s1
InChIKeyZIKOEYNXIMAETC-VWLOTQADSA-N
MW516.59 g/mol
LogP3.32
Rot. Bonds14

About (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide

(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide (PubChem CID 44581389) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide
PubChem CID44581389
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide
SMILESCOc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C30H32N2O6/c1-37-23-13-15-27(38-2)24(20-23)26(33)14-16-28(34)32-25(19-22-11-7-4-8-12-22)29(35)30(36)31-18-17-21-9-5-3-6-10-21/h3-13,15,20,25H,14,16-19H2,1-2H3,(H,31,36)(H,32,34)/t25-/m0/s1
InChIKeyZIKOEYNXIMAETC-VWLOTQADSA-N
XLogP3.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide?
The IUPAC name of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide (CID 44581389) is (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide.
What is the SMILES notation for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide?
The canonical SMILES for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide is COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)c1.
What is the InChIKey of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide?
The InChIKey is ZIKOEYNXIMAETC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-37-23-13-15-27(38-2)24(20-23)26(33)14-16-28(34)32-25(19-22-11-7-4-8-12-22)29(35)30(36)31-18-17-21-9-5-3-6-10-21/h3-13,15,20,25H,14,16-19H2,1-2H3,(H,31,36)(H,32,34)/t25-/m0/s1.
What are the key properties of (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide?
(3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide has a molecular weight of 516.59 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-oxo-4-phenyl-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 44581389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).