methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

C39H61N7O6 — CID 91527739

About methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 91527739) has the molecular formula C39H61N7O6 and a molecular weight of 723.96 g/mol. Its IUPAC name is methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 91527739
• Molecular Formula: C39H61N7O6
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.47
• IUPAC Name: methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)NN(CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C39H61N7O6/c1-9-27(5)34(42-38(50)52-8)36(48)43-45(20-19-26(3)4)25-33(47)32(23-30-16-12-11-13-17-30)41-37(49)35(28(6)10-2)46-22-21-44(39(46)51)24-31-18-14-15-29(7)40-31/h11-18,26-28,32-35,47H,9-10,19-25H2,1-8H3,(H,41,49)(H,42,50)(H,43,48)/t27-,28-,32-,33-,34-,35-/m0/s1
• InChIKey: KBLHPZOTERHSED-OAQFHQNDSA-N
• XLogP: 4.28
• TPSA: 156.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	4.28
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,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 91527739) is methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)NN(CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is KBLHPZOTERHSED-OAQFHQNDSA-N. The full InChI is InChI=1S/C39H61N7O6/c1-9-27(5)34(42-38(50)52-8)36(48)43-45(20-19-26(3)4)25-33(47)32(23-30-16-12-11-13-17-30)41-37(49)35(28(6)10-2)46-22-21-44(39(46)51)24-31-18-14-15-29(7)40-31/h11-18,26-28,32-35,47H,9-10,19-25H2,1-8H3,(H,41,49)(H,42,50)(H,43,48)/t27-,28-,32-,33-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 723.96 g/mol, XLogP of 4.28, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-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-(3-methylbutyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91527739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).