[(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid

C40H55N7O6 — CID 68686906

About [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid

[(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 68686906) has the molecular formula C40H55N7O6 and a molecular weight of 729.92 g/mol. Its IUPAC name is [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 68686906
• Molecular Formula: C40H55N7O6
• Molecular Weight: 729.92 g/mol
• Exact Mass: 729.42
• IUPAC Name: [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)O)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C40H55N7O6/c1-6-27(3)35(43-39(51)52)37(49)44-46(24-31-18-12-9-13-19-31)26-34(48)33(23-30-16-10-8-11-17-30)42-38(50)36(28(4)7-2)47-22-21-45(40(47)53)25-32-20-14-15-29(5)41-32/h8-20,27-28,33-36,43,48H,6-7,21-26H2,1-5H3,(H,42,50)(H,44,49)(H,51,52)/t27-,28-,33-,34-,35-,36-/m0/s1
• InChIKey: QOUBASLFHMSCIS-AZAPPJOUSA-N
• XLogP: 4.35
• TPSA: 167.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.92
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid (CID 68686906) is [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)[C@H](NC(=O)O)C(=O)NN(Cc1ccccc1)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 [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid?

The InChIKey is QOUBASLFHMSCIS-AZAPPJOUSA-N. The full InChI is InChI=1S/C40H55N7O6/c1-6-27(3)35(43-39(51)52)37(49)44-46(24-31-18-12-9-13-19-31)26-34(48)33(23-30-16-10-8-11-17-30)42-38(50)36(28(4)7-2)47-22-21-45(40(47)53)25-32-20-14-15-29(5)41-32/h8-20,27-28,33-36,43,48H,6-7,21-26H2,1-5H3,(H,42,50)(H,44,49)(H,51,52)/t27-,28-,33-,34-,35-,36-/m0/s1.

What are the key properties of [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid?

[(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 729.92 g/mol, XLogP of 4.35, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[2-benzyl-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-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 68686906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).