1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C35H42N4O4S — CID 59569859

About 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 59569859) has the molecular formula C35H42N4O4S and a molecular weight of 614.81 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 59569859
• Molecular Formula: C35H42N4O4S
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.29
• IUPAC Name: 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(C)(C)C)c3O)c2)n1
• InChI: InChI=1S/C35H42N4O4S/c1-23-22-44-31(37-23)21-39(5)34(43)26-14-9-13-25(18-26)33(42)38-29(17-24-11-7-6-8-12-24)30(40)20-36-19-27-15-10-16-28(32(27)41)35(2,3)4/h6-16,18,22,29-30,36,40-41H,17,19-21H2,1-5H3,(H,38,42)/t29-,30+/m0/s1
• InChIKey: LGZPFIRUKQOPBS-XZWHSSHBSA-N
• XLogP: 5.22
• TPSA: 114.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 59569859) is 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(C)(C)C)c3O)c2)n1.

What is the InChIKey of 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is LGZPFIRUKQOPBS-XZWHSSHBSA-N. The full InChI is InChI=1S/C35H42N4O4S/c1-23-22-44-31(37-23)21-39(5)34(43)26-14-9-13-25(18-26)33(42)38-29(17-24-11-7-6-8-12-24)30(40)20-36-19-27-15-10-16-28(32(27)41)35(2,3)4/h6-16,18,22,29-30,36,40-41H,17,19-21H2,1-5H3,(H,38,42)/t29-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 614.81 g/mol, XLogP of 5.22, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).