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

C38H42N6O5 — CID 68672013

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 68672013) has the molecular formula C38H42N6O5 and a molecular weight of 662.79 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
• PubChem CID: 68672013
• Molecular Formula: C38H42N6O5
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.32
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide
• SMILES: Cc1coc(C2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)cc(-c3ncco3)c2)n1
• InChI: InChI=1S/C38H42N6O5/c1-24(2)31-14-27(19-39-21-31)20-40-22-34(45)32(15-26-8-5-4-6-9-26)43-35(46)28-16-29(36-41-11-13-48-36)18-30(17-28)38(47)44-12-7-10-33(44)37-42-25(3)23-49-37/h4-6,8-9,11,13-14,16-19,21,23-24,32-34,40,45H,7,10,12,15,20,22H2,1-3H3,(H,43,46)/t32-,33?,34+/m0/s1
• InChIKey: HIODPTIIDPBHQT-DWJMSNRFSA-N
• XLogP: 5.63
• TPSA: 146.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide (CID 68672013) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is Cc1coc(C2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)cc(-c3ncco3)c2)n1.

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

The InChIKey is HIODPTIIDPBHQT-DWJMSNRFSA-N. The full InChI is InChI=1S/C38H42N6O5/c1-24(2)31-14-27(19-39-21-31)20-40-22-34(45)32(15-26-8-5-4-6-9-26)43-35(46)28-16-29(36-41-11-13-48-36)18-30(17-28)38(47)44-12-7-10-33(44)37-42-25(3)23-49-37/h4-6,8-9,11,13-14,16-19,21,23-24,32-34,40,45H,7,10,12,15,20,22H2,1-3H3,(H,43,46)/t32-,33?,34+/m0/s1.

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

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 662.79 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 68672013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).