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

C37H45N5O4 — CID 59570848

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

N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 59570848) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 59570848
• Molecular Formula: C37H45N5O4
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.35
• IUPAC Name: N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cncc(C(C)(C)C)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)co2)c1
• InChI: InChI=1S/C37H45N5O4/c1-24-14-28(18-29(15-24)36(45)42-13-9-12-32(42)35-40-25(2)23-46-35)34(44)41-31(17-26-10-7-6-8-11-26)33(43)22-39-20-27-16-30(21-38-19-27)37(3,4)5/h6-8,10-11,14-16,18-19,21,23,31-33,39,43H,9,12-13,17,20,22H2,1-5H3,(H,41,44)/t31-,32+,33+/m0/s1
• InChIKey: BDGRMTDYTRTDQN-WIHCDAFUSA-N
• XLogP: 5.45
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 59570848) is N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

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

The canonical SMILES for N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cncc(C(C)(C)C)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)co2)c1.

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

The InChIKey is BDGRMTDYTRTDQN-WIHCDAFUSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-24-14-28(18-29(15-24)36(45)42-13-9-12-32(42)35-40-25(2)23-46-35)34(44)41-31(17-26-10-7-6-8-11-26)33(43)22-39-20-27-16-30(21-38-19-27)37(3,4)5/h6-8,10-11,14-16,18-19,21,23,31-33,39,43H,9,12-13,17,20,22H2,1-5H3,(H,41,44)/t31-,32+,33+/m0/s1.

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

N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 623.80 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(5-tert-butyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 59570848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).