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

C45H55N7O6 — CID 68684559

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

(2S,3S)-N-[(2S,3R)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (PubChem CID 68684559) has the molecular formula C45H55N7O6 and a molecular weight of 789.98 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
• PubChem CID: 68684559
• Molecular Formula: C45H55N7O6
• Molecular Weight: 789.98 g/mol
• Exact Mass: 789.42
• IUPAC Name: (2S,3S)-N-[(2S,3R)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)C1C(=O)OCC1(C)C)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C45H55N7O6/c1-6-30(2)40(52-24-23-50(44(52)57)27-35-16-12-13-31(3)47-35)42(55)48-37(25-32-14-8-7-9-15-32)38(53)28-51(49-41(54)39-43(56)58-29-45(39,4)5)26-33-18-20-34(21-19-33)36-17-10-11-22-46-36/h7-22,30,37-40,53H,6,23-29H2,1-5H3,(H,48,55)(H,49,54)/t30-,37-,38+,39?,40-/m0/s1
• InChIKey: CTIMXBJSNQBSJM-HBRNCDQNSA-N
• XLogP: 4.93
• TPSA: 157.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3R)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (CID 68684559) is (2S,3S)-N-[(2S,3R)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-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)C1C(=O)OCC1(C)C)N1CCN(Cc2cccc(C)n2)C1=O.

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

The InChIKey is CTIMXBJSNQBSJM-HBRNCDQNSA-N. The full InChI is InChI=1S/C45H55N7O6/c1-6-30(2)40(52-24-23-50(44(52)57)27-35-16-12-13-31(3)47-35)42(55)48-37(25-32-14-8-7-9-15-32)38(53)28-51(49-41(54)39-43(56)58-29-45(39,4)5)26-33-18-20-34(21-19-33)36-17-10-11-22-46-36/h7-22,30,37-40,53H,6,23-29H2,1-5H3,(H,48,55)(H,49,54)/t30-,37-,38+,39?,40-/m0/s1.

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

(2S,3S)-N-[(2S,3R)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide has a molecular weight of 789.98 g/mol, XLogP of 4.93, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-4-[[(4,4-dimethyl-2-oxooxolane-3-carbonyl)amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is sourced from PubChem (CID 68684559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).