methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H61N7O7S — CID 90703818

About methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 90703818) has the molecular formula C42H61N7O7S and a molecular weight of 808.06 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)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,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90703818
• Molecular Formula: C42H61N7O7S
• Molecular Weight: 808.06 g/mol
• Exact Mass: 807.44
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]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(Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)N1CCN(Cc2csc(C(C)C)n2)C1=O
• InChI: InChI=1S/C42H61N7O7S/c1-10-28(4)35(49-21-20-47(41(49)54)24-31-26-57-39(43-31)27(2)3)37(51)44-33(22-29-14-12-11-13-15-29)34(50)25-48(23-30-16-18-32(55-8)19-17-30)46-38(52)36(42(5,6)7)45-40(53)56-9/h11-19,26-28,33-36,50H,10,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,52)/t28-,33-,34-,35-,36+/m0/s1
• InChIKey: OVZIWCDAVGATFY-BIIKVYKSSA-N
• XLogP: 5.32
• TPSA: 165.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.06
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)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,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 90703818) is methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)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,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)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,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]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(Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)N1CCN(Cc2csc(C(C)C)n2)C1=O.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OVZIWCDAVGATFY-BIIKVYKSSA-N. The full InChI is InChI=1S/C42H61N7O7S/c1-10-28(4)35(49-21-20-47(41(49)54)24-31-26-57-39(43-31)27(2)3)37(51)44-33(22-29-14-12-11-13-15-29)34(50)25-48(23-30-16-18-32(55-8)19-17-30)46-38(52)36(42(5,6)7)45-40(53)56-9/h11-19,26-28,33-36,50H,10,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,52)/t28-,33-,34-,35-,36+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 808.06 g/mol, XLogP of 5.32, 19 rotatable bonds, 4 hydrogen bond donors, and 10 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-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90703818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).