1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide

C36H44FN5O3S — CID 25174387

About 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide (PubChem CID 25174387) has the molecular formula C36H44FN5O3S and a molecular weight of 645.85 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide
• PubChem CID: 25174387
• Molecular Formula: C36H44FN5O3S
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.31
• IUPAC Name: 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide
• SMILES: Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)(C)F)c3)cc(C(C)C)c2)n1
• InChI: InChI=1S/C36H44FN5O3S/c1-23(2)26-14-27(16-28(15-26)35(45)42(7)21-33-39-24(3)22-46-33)34(44)40-31(13-25-11-9-8-10-12-25)32(43)20-41(6)30-17-29(18-38-19-30)36(4,5)37/h8-12,14-19,22-23,31-32,43H,13,20-21H2,1-7H3,(H,40,44)/t31-,32+/m0/s1
• InChIKey: PAMZJGFUPWRCDW-AJQTZOPKSA-N
• XLogP: 6.29
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide (CID 25174387) is 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)(C)F)c3)cc(C(C)C)c2)n1.

What is the InChIKey of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide?

The InChIKey is PAMZJGFUPWRCDW-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H44FN5O3S/c1-23(2)26-14-27(16-28(15-26)35(45)42(7)21-33-39-24(3)22-46-33)34(44)40-31(13-25-11-9-8-10-12-25)32(43)20-41(6)30-17-29(18-38-19-30)36(4,5)37/h8-12,14-19,22-23,31-32,43H,13,20-21H2,1-7H3,(H,40,44)/t31-,32+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide has a molecular weight of 645.85 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-propan-2-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 25174387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).