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

C44H57N9O6 — CID 11787675

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

methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11787675) has the molecular formula C44H57N9O6 and a molecular weight of 808.00 g/mol. Its IUPAC name is methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11787675
• Molecular Formula: C44H57N9O6
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.44
• IUPAC Name: methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccnn2)C1=O
• InChI: InChI=1S/C44H57N9O6/c1-7-30(2)38(53-25-24-51(43(53)58)28-34-16-13-23-46-49-34)40(55)47-36(26-31-14-9-8-10-15-31)37(54)29-52(50-41(56)39(44(3,4)5)48-42(57)59-6)27-32-18-20-33(21-19-32)35-17-11-12-22-45-35/h8-23,30,36-39,54H,7,24-29H2,1-6H3,(H,47,55)(H,48,57)(H,50,56)
• InChIKey: MNABEZKAKGGKKM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 182.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11787675) is methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccnn2)C1=O.

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

The InChIKey is MNABEZKAKGGKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N9O6/c1-7-30(2)38(53-25-24-51(43(53)58)28-34-16-13-23-46-49-34)40(55)47-36(26-31-14-9-8-10-15-31)37(54)29-52(50-41(56)39(44(3,4)5)48-42(57)59-6)27-32-18-20-33(21-19-32)35-17-11-12-22-45-35/h8-23,30,36-39,54H,7,24-29H2,1-6H3,(H,47,55)(H,48,57)(H,50,56).

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

methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 808.00 g/mol, XLogP of 4.58, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[2-hydroxy-3-[[3-methyl-2-[2-oxo-3-(pyridazin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11787675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).