methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H57N9O7S — CID 91360360

About methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 91360360) has the molecular formula C42H57N9O7S and a molecular weight of 832.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91360360
• Molecular Formula: C42H57N9O7S
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.41
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1csc(-c2cc(C)on2)n1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C42H57N9O7S/c1-9-26(2)35(51-19-18-49(41(51)56)22-30-17-13-14-27(3)43-30)37(53)45-32(21-29-15-11-10-12-16-29)34(52)24-50(47-38(54)36(42(5,6)7)46-40(55)57-8)23-31-25-59-39(44-31)33-20-28(4)58-48-33/h10-17,20,25-26,32,34-36,52H,9,18-19,21-24H2,1-8H3,(H,45,53)(H,46,55)(H,47,54)/t26?,32-,34-,35-,36+/m0/s1
• InChIKey: CUTCYVGSBKUCAR-ZGJWAHCQSA-N
• XLogP: 4.85
• TPSA: 195.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 91360360) is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]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)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1csc(-c2cc(C)on2)n1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CUTCYVGSBKUCAR-ZGJWAHCQSA-N. The full InChI is InChI=1S/C42H57N9O7S/c1-9-26(2)35(51-19-18-49(41(51)56)22-30-17-13-14-27(3)43-30)37(53)45-32(21-29-15-11-10-12-16-29)34(52)24-50(47-38(54)36(42(5,6)7)46-40(55)57-8)23-31-25-59-39(44-31)33-20-28(4)58-48-33/h10-17,20,25-26,32,34-36,52H,9,18-19,21-24H2,1-8H3,(H,45,53)(H,46,55)(H,47,54)/t26?,32-,34-,35-,36+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 832.04 g/mol, XLogP of 4.85, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91360360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).