methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C43H61N7O6 — CID 68686876

About methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 68686876) has the molecular formula C43H61N7O6 and a molecular weight of 772.00 g/mol. Its IUPAC name is methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 68686876
• Molecular Formula: C43H61N7O6
• Molecular Weight: 772.00 g/mol
• Exact Mass: 771.47
• IUPAC Name: methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(C)c(C)c1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C43H61N7O6/c1-10-28(2)37(50-22-21-48(42(50)55)26-34-18-14-15-31(5)44-34)39(52)45-35(24-32-16-12-11-13-17-32)36(51)27-49(25-33-20-19-29(3)30(4)23-33)47-40(53)38(43(6,7)8)46-41(54)56-9/h11-20,23,28,35-38,51H,10,21-22,24-27H2,1-9H3,(H,45,52)(H,46,54)(H,47,53)
• InChIKey: XNLREBHITSTOKI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 156.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.00
LogP ≤ 5	5.05
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 methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 68686876) is methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(C)C(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(C)c(C)c1)NC(=O)C(NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XNLREBHITSTOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N7O6/c1-10-28(2)37(50-22-21-48(42(50)55)26-34-18-14-15-31(5)44-34)39(52)45-35(24-32-16-12-11-13-17-32)36(51)27-49(25-33-20-19-29(3)30(4)23-33)47-40(53)38(43(6,7)8)46-41(54)56-9/h11-20,23,28,35-38,51H,10,21-22,24-27H2,1-9H3,(H,45,52)(H,46,54)(H,47,53).

What are the key properties of methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 772.00 g/mol, XLogP of 5.05, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[(3,4-dimethylphenyl)methyl]-2-[2-hydroxy-3-[[3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68686876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).