(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

C47H60N8O5 — CID 68686485

About (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (PubChem CID 68686485) has the molecular formula C47H60N8O5 and a molecular weight of 817.05 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
• PubChem CID: 68686485
• Molecular Formula: C47H60N8O5
• Molecular Weight: 817.05 g/mol
• Exact Mass: 816.47
• IUPAC Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(C(C)C)N1CCCC1=O)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C47H60N8O5/c1-6-33(4)44(55-27-26-52(47(55)60)30-38-17-12-14-34(5)49-38)45(58)50-40(28-35-15-8-7-9-16-35)41(56)31-53(51-46(59)43(32(2)3)54-25-13-19-42(54)57)29-36-20-22-37(23-21-36)39-18-10-11-24-48-39/h7-12,14-18,20-24,32-33,40-41,43-44,56H,6,13,19,25-31H2,1-5H3,(H,50,58)(H,51,59)/t33-,40-,41+,43?,44-/m0/s1
• InChIKey: ZQQXTSGFWNLEHT-IDPVPGPFSA-N
• XLogP: 5.37
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (CID 68686485) is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(C(C)C)N1CCCC1=O)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The InChIKey is ZQQXTSGFWNLEHT-IDPVPGPFSA-N. The full InChI is InChI=1S/C47H60N8O5/c1-6-33(4)44(55-27-26-52(47(55)60)30-38-17-12-14-34(5)49-38)45(58)50-40(28-35-15-8-7-9-16-35)41(56)31-53(51-46(59)43(32(2)3)54-25-13-19-42(54)57)29-36-20-22-37(23-21-36)39-18-10-11-24-48-39/h7-12,14-18,20-24,32-33,40-41,43-44,56H,6,13,19,25-31H2,1-5H3,(H,50,58)(H,51,59)/t33-,40-,41+,43?,44-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide has a molecular weight of 817.05 g/mol, XLogP of 5.37, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is sourced from PubChem (CID 68686485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).