methyl N-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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

C40H61N7O6 — CID 90958041

About methyl N-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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 90958041) has the molecular formula C40H61N7O6 and a molecular weight of 735.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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: 90958041
• Molecular Formula: C40H61N7O6
• Molecular Weight: 735.97 g/mol
• Exact Mass: 735.47
• IUPAC Name: methyl N-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C1CCCCC1)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C40H61N7O6/c1-8-27(2)34(46-23-22-45(39(46)52)25-30-19-15-16-28(3)41-30)36(49)42-32(24-29-17-11-9-12-18-29)33(48)26-47(31-20-13-10-14-21-31)44-37(50)35(40(4,5)6)43-38(51)53-7/h9,11-12,15-19,27,31-35,48H,8,10,13-14,20-26H2,1-7H3,(H,42,49)(H,43,51)(H,44,50)/t27-,32-,33-,34-,35+/m0/s1
• InChIKey: UXZVWZBKOPDECK-MKAMBRQFSA-N
• XLogP: 4.57
• TPSA: 156.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.97
LogP ≤ 5	4.57
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-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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 90958041) is methyl N-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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 CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C1CCCCC1)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of methyl N-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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 UXZVWZBKOPDECK-MKAMBRQFSA-N. The full InChI is InChI=1S/C40H61N7O6/c1-8-27(2)34(46-23-22-45(39(46)52)25-30-19-15-16-28(3)41-30)36(49)42-32(24-29-17-11-9-12-18-29)33(48)26-47(31-20-13-10-14-21-31)44-37(50)35(40(4,5)6)43-38(51)53-7/h9,11-12,15-19,27,31-35,48H,8,10,13-14,20-26H2,1-7H3,(H,42,49)(H,43,51)(H,44,50)/t27-,32-,33-,34-,35+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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 735.97 g/mol, XLogP of 4.57, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-cyclohexyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-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 90958041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).