methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H63N7O6 — CID 90767992

About methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 90767992) has the molecular formula C40H63N7O6 and a molecular weight of 737.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90767992
• Molecular Formula: C40H63N7O6
• Molecular Weight: 737.99 g/mol
• Exact Mass: 737.48
• IUPAC Name: methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)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)C(C)CC(C)C)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C40H63N7O6/c1-11-27(4)34(46-21-20-45(39(46)52)24-31-19-15-16-28(5)41-31)36(49)42-32(23-30-17-13-12-14-18-30)33(48)25-47(29(6)22-26(2)3)44-37(50)35(40(7,8)9)43-38(51)53-10/h12-19,26-27,29,32-35,48H,11,20-25H2,1-10H3,(H,42,49)(H,43,51)(H,44,50)/t27-,29?,32-,33-,34-,35+/m0/s1
• InChIKey: KHAXHRMSKZYPBZ-QSYMDBMUSA-N
• XLogP: 4.67
• TPSA: 156.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.99
LogP ≤ 5	4.67
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-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 90767992) is methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)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)C(C)CC(C)C)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KHAXHRMSKZYPBZ-QSYMDBMUSA-N. The full InChI is InChI=1S/C40H63N7O6/c1-11-27(4)34(46-21-20-45(39(46)52)24-31-19-15-16-28(5)41-31)36(49)42-32(23-30-17-13-12-14-18-30)33(48)25-47(29(6)22-26(2)3)44-37(50)35(40(7,8)9)43-38(51)53-10/h12-19,26-27,29,32-35,48H,11,20-25H2,1-10H3,(H,42,49)(H,43,51)(H,44,50)/t27-,29?,32-,33-,34-,35+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[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]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 737.99 g/mol, XLogP of 4.67, 18 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-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-(4-methylpentan-2-yl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90767992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).