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

C35H42N4O3S — CID 59570152

About 1-N-[(2S,3R)-4-[(3-tert-butylphenyl)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-butylphenyl)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 59570152) has the molecular formula C35H42N4O3S and a molecular weight of 598.81 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[(3-tert-butylphenyl)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-butylphenyl)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: 59570152
• Molecular Formula: C35H42N4O3S
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.30
• IUPAC Name: 1-N-[(2S,3R)-4-[(3-tert-butylphenyl)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)c3)c2)n1
• InChI: InChI=1S/C35H42N4O3S/c1-24-23-43-32(37-24)22-39(5)34(42)28-15-10-14-27(19-28)33(41)38-30(18-25-11-7-6-8-12-25)31(40)21-36-20-26-13-9-16-29(17-26)35(2,3)4/h6-17,19,23,30-31,36,40H,18,20-22H2,1-5H3,(H,38,41)/t30-,31+/m0/s1
• InChIKey: RQVIEPPJFIZWHJ-IOWSJCHKSA-N
• XLogP: 5.51
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.81
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[(3-tert-butylphenyl)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-butylphenyl)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 59570152) is 1-N-[(2S,3R)-4-[(3-tert-butylphenyl)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-butylphenyl)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-butylphenyl)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)c3)c2)n1.

What is the InChIKey of 1-N-[(2S,3R)-4-[(3-tert-butylphenyl)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 RQVIEPPJFIZWHJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H42N4O3S/c1-24-23-43-32(37-24)22-39(5)34(42)28-15-10-14-27(19-28)33(41)38-30(18-25-11-7-6-8-12-25)31(40)21-36-20-26-13-9-16-29(17-26)35(2,3)4/h6-17,19,23,30-31,36,40H,18,20-22H2,1-5H3,(H,38,41)/t30-,31+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[(3-tert-butylphenyl)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-butylphenyl)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 598.81 g/mol, XLogP of 5.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[(3-tert-butylphenyl)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 59570152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).