methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H35F10N7O7 — CID 138644551

About methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 138644551) has the molecular formula C29H35F10N7O7 and a molecular weight of 783.62 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138644551
• Molecular Formula: C29H35F10N7O7
• Molecular Weight: 783.62 g/mol
• Exact Mass: 783.24
• IUPAC Name: methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC[C@@H](O)CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)c1c(F)cc(-c2ccn(C(F)F)n2)cc1F)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C29H35F10N7O7/c1-26(2,28(34,35)36)19(41-24(50)52-5)21(48)40-11-14(47)12-46(44-22(49)20(42-25(51)53-6)27(3,4)29(37,38)39)18-15(30)9-13(10-16(18)31)17-7-8-45(43-17)23(32)33/h7-10,14,19-20,23,47H,11-12H2,1-6H3,(H,40,48)(H,41,50)(H,42,51)(H,44,49)/t14-,19?,20-/m1/s1
• InChIKey: UIADKXRWZMOCKN-MZHJXXHWSA-N
• XLogP: 4.16
• TPSA: 176.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
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-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 138644551) is methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC[C@@H](O)CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)c1c(F)cc(-c2ccn(C(F)F)n2)cc1F)C(C)(C)C(F)(F)F.

What is the InChIKey of methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UIADKXRWZMOCKN-MZHJXXHWSA-N. The full InChI is InChI=1S/C29H35F10N7O7/c1-26(2,28(34,35)36)19(41-24(50)52-5)21(48)40-11-14(47)12-46(44-22(49)20(42-25(51)53-6)27(3,4)29(37,38)39)18-15(30)9-13(10-16(18)31)17-7-8-45(43-17)23(32)33/h7-10,14,19-20,23,47H,11-12H2,1-6H3,(H,40,48)(H,41,50)(H,42,51)(H,44,49)/t14-,19?,20-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 783.62 g/mol, XLogP of 4.16, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]-2-[(2R)-2-hydroxy-3-[[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]propyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138644551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).