(3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid

C35H43N3O12 — CID 146352470

About (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid

(3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid (PubChem CID 146352470) has the molecular formula C35H43N3O12 and a molecular weight of 697.74 g/mol. Its IUPAC name is (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid
• PubChem CID: 146352470
• Molecular Formula: C35H43N3O12
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.28
• IUPAC Name: (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCCN1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)[C@@H](O)CC(=O)O)c1
• InChI: InChI=1S/C35H43N3O12/c1-6-30(42)49-21-35(2,3)31(43)33(45)37-16-7-8-17-38(37)34(46)50-26(14-12-22-13-15-27(47-4)28(18-22)48-5)23-10-9-11-24(19-23)36-32(44)25(39)20-29(40)41/h6,9-11,13,15,18-19,25-26,39H,1,7-8,12,14,16-17,20-21H2,2-5H3,(H,36,44)(H,40,41)/t25-,26+/m0/s1
• InChIKey: IJQACXQATMVZQR-IZZNHLLZSA-N
• XLogP: 3.45
• TPSA: 198.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid (CID 146352470) is (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCCN1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)[C@@H](O)CC(=O)O)c1.

What is the InChIKey of (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid?

The InChIKey is IJQACXQATMVZQR-IZZNHLLZSA-N. The full InChI is InChI=1S/C35H43N3O12/c1-6-30(42)49-21-35(2,3)31(43)33(45)37-16-7-8-17-38(37)34(46)50-26(14-12-22-13-15-27(47-4)28(18-22)48-5)23-10-9-11-24(19-23)36-32(44)25(39)20-29(40)41/h6,9-11,13,15,18-19,25-26,39H,1,7-8,12,14,16-17,20-21H2,2-5H3,(H,36,44)(H,40,41)/t25-,26+/m0/s1.

What are the key properties of (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid?

(3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 697.74 g/mol, XLogP of 3.45, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)diazinane-1-carbonyl]oxypropyl]anilino]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 146352470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).