(2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide

C49H60N8O5 — CID 68685801

About (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 68685801) has the molecular formula C49H60N8O5 and a molecular weight of 841.07 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
• PubChem CID: 68685801
• Molecular Formula: C49H60N8O5
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.47
• IUPAC Name: (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-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@@H](NC(C)=O)C(C)(C)C)N1CCN(Cc2ccnc3ccccc23)C1=O
• InChI: InChI=1S/C49H60N8O5/c1-7-33(2)44(57-28-27-55(48(57)62)31-38-24-26-51-41-19-12-11-17-39(38)41)46(60)53-42(29-35-15-9-8-10-16-35)43(59)32-56(54-47(61)45(49(4,5)6)52-34(3)58)30-36-20-22-37(23-21-36)40-18-13-14-25-50-40/h8-26,33,42-45,59H,7,27-32H2,1-6H3,(H,52,58)(H,53,60)(H,54,61)/t33-,42-,43-,44-,45+/m0/s1
• InChIKey: JSBYLMTWMOXCQS-OXKRHLQRSA-N
• XLogP: 6.12
• TPSA: 160.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
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,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide (CID 68685801) is (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-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@@H](NC(C)=O)C(C)(C)C)N1CCN(Cc2ccnc3ccccc23)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

The InChIKey is JSBYLMTWMOXCQS-OXKRHLQRSA-N. The full InChI is InChI=1S/C49H60N8O5/c1-7-33(2)44(57-28-27-55(48(57)62)31-38-24-26-51-41-19-12-11-17-39(38)41)46(60)53-42(29-35-15-9-8-10-16-35)43(59)32-56(54-47(61)45(49(4,5)6)52-34(3)58)30-36-20-22-37(23-21-36)40-18-13-14-25-50-40/h8-26,33,42-45,59H,7,27-32H2,1-6H3,(H,52,58)(H,53,60)(H,54,61)/t33-,42-,43-,44-,45+/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 841.07 g/mol, XLogP of 6.12, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 68685801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).