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

C44H54N8O7 — CID 68684705

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

[(2S)-1-[2-[(2S,3S)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68684705) has the molecular formula C44H54N8O7 and a molecular weight of 806.97 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S,3S)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-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)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68684705
• Molecular Formula: C44H54N8O7
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.41
• IUPAC Name: [(2S)-1-[2-[(2S,3S)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-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)N1CC(=O)N(Cc2ccccn2)C1=O
• InChI: InChI=1S/C44H54N8O7/c1-6-29(2)38(52-28-37(54)51(43(52)59)26-33-16-10-12-22-45-33)40(55)47-35(24-30-14-8-7-9-15-30)36(53)27-50(49-41(56)39(44(3,4)5)48-42(57)58)25-31-18-20-32(21-19-31)34-17-11-13-23-46-34/h7-23,29,35-36,38-39,48,53H,6,24-28H2,1-5H3,(H,47,55)(H,49,56)(H,57,58)/t29-,35-,36-,38-,39+/m0/s1
• InChIKey: IMWKLCXAKZZXRY-FFVPTTTESA-N
• XLogP: 4.63
• TPSA: 197.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S,3S)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-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)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68684705) is [(2S)-1-[2-[(2S,3S)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-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)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-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)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-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)N1CC(=O)N(Cc2ccccn2)C1=O.

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

The InChIKey is IMWKLCXAKZZXRY-FFVPTTTESA-N. The full InChI is InChI=1S/C44H54N8O7/c1-6-29(2)38(52-28-37(54)51(43(52)59)26-33-16-10-12-22-45-33)40(55)47-35(24-30-14-8-7-9-15-30)36(53)27-50(49-41(56)39(44(3,4)5)48-42(57)58)25-31-18-20-32(21-19-31)34-17-11-13-23-46-34/h7-23,29,35-36,38-39,48,53H,6,24-28H2,1-5H3,(H,47,55)(H,49,56)(H,57,58)/t29-,35-,36-,38-,39+/m0/s1.

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

[(2S)-1-[2-[(2S,3S)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 806.97 g/mol, XLogP of 4.63, 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)-3-[[(2S,3S)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)imidazolidin-1-yl]-3-methylpentanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68684705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).