[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C43H55N9O6 — CID 68684811

About [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68684811) has the molecular formula C43H55N9O6 and a molecular weight of 793.97 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68684811
• Molecular Formula: C43H55N9O6
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.43
• IUPAC Name: [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• 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(=O)O)C(C)(C)C)N1CCN(Cc2ccnnc2)C1=O
• InChI: InChI=1S/C43H55N9O6/c1-6-29(2)37(52-23-22-50(42(52)58)26-32-19-21-45-46-25-32)39(54)47-35(24-30-12-8-7-9-13-30)36(53)28-51(49-40(55)38(43(3,4)5)48-41(56)57)27-31-15-17-33(18-16-31)34-14-10-11-20-44-34/h7-21,25,29,35-38,48,53H,6,22-24,26-28H2,1-5H3,(H,47,54)(H,49,55)(H,56,57)/t29-,35-,36-,37-,38+/m0/s1
• InChIKey: QTAOOOBMCWMZDY-KRWGHJEASA-N
• XLogP: 4.49
• TPSA: 193.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68684811) is [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid 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(=O)O)C(C)(C)C)N1CCN(Cc2ccnnc2)C1=O.

What is the InChIKey of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is QTAOOOBMCWMZDY-KRWGHJEASA-N. The full InChI is InChI=1S/C43H55N9O6/c1-6-29(2)37(52-23-22-50(42(52)58)26-32-19-21-45-46-25-32)39(54)47-35(24-30-12-8-7-9-13-30)36(53)28-51(49-40(55)38(43(3,4)5)48-41(56)57)27-31-15-17-33(18-16-31)34-14-10-11-20-44-34/h7-21,25,29,35-38,48,53H,6,22-24,26-28H2,1-5H3,(H,47,54)(H,49,55)(H,56,57)/t29-,35-,36-,37-,38+/m0/s1.

What are the key properties of [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 793.97 g/mol, XLogP of 4.49, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridazin-4-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68684811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).