3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

C31H40N6O3S — CID 142903953

About 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide

3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (PubChem CID 142903953) has the molecular formula C31H40N6O3S and a molecular weight of 576.77 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• PubChem CID: 142903953
• Molecular Formula: C31H40N6O3S
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.29
• IUPAC Name: 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
• SMILES: COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)C(=O)NC(C)c2ccccc2)c1
• InChI: InChI=1S/C31H40N6O3S/c1-19-13-14-22(29(38)35-25-16-23(31(3,4)5)17-26(36-41-7)28(25)40-6)15-27(19)37(33)18-24(32)30(39)34-20(2)21-11-9-8-10-12-21/h8-18,20,36H,32-33H2,1-7H3,(H,34,39)(H,35,38)/b24-18-
• InChIKey: DGRVELHZPQZLJB-MOHJPFBDSA-N
• XLogP: 5.60
• TPSA: 134.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide (CID 142903953) is 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is COc1c(NSC)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)/C=C(\N)C(=O)NC(C)c2ccccc2)c1.

What is the InChIKey of 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

The InChIKey is DGRVELHZPQZLJB-MOHJPFBDSA-N. The full InChI is InChI=1S/C31H40N6O3S/c1-19-13-14-22(29(38)35-25-16-23(31(3,4)5)17-26(36-41-7)28(25)40-6)15-27(19)37(33)18-24(32)30(39)34-20(2)21-11-9-8-10-12-21/h8-18,20,36H,32-33H2,1-7H3,(H,34,39)(H,35,38)/b24-18-.

What are the key properties of 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide?

3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide has a molecular weight of 576.77 g/mol, XLogP of 5.60, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide is sourced from PubChem (CID 142903953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).