methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

C39H55N7O6S — CID 91578671

About methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 91578671) has the molecular formula C39H55N7O6S and a molecular weight of 749.98 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 91578671
• Molecular Formula: C39H55N7O6S
• Molecular Weight: 749.98 g/mol
• Exact Mass: 749.39
• IUPAC Name: methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)N1CCN(Cc2csc(C)n2)C1=O
• InChI: InChI=1S/C39H55N7O6S/c1-7-26(3)34(42-38(50)52-6)36(48)43-45(22-30-17-13-10-14-18-30)24-33(47)32(21-29-15-11-9-12-16-29)41-37(49)35(27(4)8-2)46-20-19-44(39(46)51)23-31-25-53-28(5)40-31/h9-18,25-27,32-35,47H,7-8,19-24H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)/t26-,27-,32-,33-,34-,35-/m0/s1
• InChIKey: ABCGKHJQFGPHMP-FEHNMTFMSA-N
• XLogP: 4.50
• TPSA: 156.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.98
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 91578671) is methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)N1CCN(Cc2csc(C)n2)C1=O.

What is the InChIKey of methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is ABCGKHJQFGPHMP-FEHNMTFMSA-N. The full InChI is InChI=1S/C39H55N7O6S/c1-7-26(3)34(42-38(50)52-6)36(48)43-45(22-30-17-13-10-14-18-30)24-33(47)32(21-29-15-11-9-12-16-29)41-37(49)35(27(4)8-2)46-20-19-44(39(46)51)23-31-25-53-28(5)40-31/h9-18,25-27,32-35,47H,7-8,19-24H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)/t26-,27-,32-,33-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 749.98 g/mol, XLogP of 4.50, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91578671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).