N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C34H37F2N5O4 — CID 68671788

About N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 68671788) has the molecular formula C34H37F2N5O4 and a molecular weight of 617.70 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 68671788
• Molecular Formula: C34H37F2N5O4
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1coc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)(F)F)c3)c2)n1
• InChI: InChI=1S/C34H37F2N5O4/c1-22-21-45-32(38-22)29-13-8-14-41(29)33(44)25-12-7-11-24(16-25)31(43)39-28(15-23-9-5-4-6-10-23)30(42)20-40(3)27-17-26(18-37-19-27)34(2,35)36/h4-7,9-12,16-19,21,28-30,42H,8,13-15,20H2,1-3H3,(H,39,43)/t28-,29+,30+/m0/s1
• InChIKey: FMPQBKPKSFFKGH-FRXPANAUSA-N
• XLogP: 5.31
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 68671788) is N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1coc([C@H]2CCCN2C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)(F)F)c3)c2)n1.

What is the InChIKey of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is FMPQBKPKSFFKGH-FRXPANAUSA-N. The full InChI is InChI=1S/C34H37F2N5O4/c1-22-21-45-32(38-22)29-13-8-14-41(29)33(44)25-12-7-11-24(16-25)31(43)39-28(15-23-9-5-4-6-10-23)30(42)20-40(3)27-17-26(18-37-19-27)34(2,35)36/h4-7,9-12,16-19,21,28-30,42H,8,13-15,20H2,1-3H3,(H,39,43)/t28-,29+,30+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 617.70 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]-methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 68671788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).