[(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C41H56FN7O7 — CID 68685899

About [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68685899) has the molecular formula C41H56FN7O7 and a molecular weight of 777.94 g/mol. Its IUPAC name is [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68685899
• Molecular Formula: C41H56FN7O7
• Molecular Weight: 777.94 g/mol
• Exact Mass: 777.42
• IUPAC Name: [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(OC)c(F)c1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O
• InChI: InChI=1S/C41H56FN7O7/c1-8-26(2)35(49-20-19-47(40(49)55)24-30-16-12-13-27(3)43-30)37(51)44-32(22-28-14-10-9-11-15-28)33(50)25-48(23-29-17-18-34(56-7)31(42)21-29)46-38(52)36(41(4,5)6)45-39(53)54/h9-18,21,26,32-33,35-36,45,50H,8,19-20,22-25H2,1-7H3,(H,44,51)(H,46,52)(H,53,54)/t26-,32-,33-,35-,36+/m0/s1
• InChIKey: MXDLVFWARHXYNE-GPPPINROSA-N
• XLogP: 4.49
• TPSA: 176.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.94
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
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 [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68685899) is [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(OC)c(F)c1)NC(=O)[C@@H](NC(=O)O)C(C)(C)C)N1CCN(Cc2cccc(C)n2)C1=O.

What is the InChIKey of [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is MXDLVFWARHXYNE-GPPPINROSA-N. The full InChI is InChI=1S/C41H56FN7O7/c1-8-26(2)35(49-20-19-47(40(49)55)24-30-16-12-13-27(3)43-30)37(51)44-32(22-28-14-10-9-11-15-28)33(50)25-48(23-29-17-18-34(56-7)31(42)21-29)46-38(52)36(41(4,5)6)45-39(53)54/h9-18,21,26,32-33,35-36,45,50H,8,19-20,22-25H2,1-7H3,(H,44,51)(H,46,52)(H,53,54)/t26-,32-,33-,35-,36+/m0/s1.

What are the key properties of [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 777.94 g/mol, XLogP of 4.49, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[(3-fluoro-4-methoxyphenyl)methyl]-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68685899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).