methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C29H38F7N7O7 — CID 166689822

About methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166689822) has the molecular formula C29H38F7N7O7 and a molecular weight of 729.65 g/mol. Its IUPAC name is methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 166689822
• Molecular Formula: C29H38F7N7O7
• Molecular Weight: 729.65 g/mol
• Exact Mass: 729.27
• IUPAC Name: methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-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)c1c(F)cc(-c2ccn(C(F)F)n2)cc1F)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C29H38F7N7O7/c1-27(2,3)20(38-25(47)49-6)23(46)41-43(19-16(30)10-14(11-17(19)31)18-8-9-42(40-18)24(32)33)13-15(44)12-37-22(45)21(39-26(48)50-7)28(4,5)29(34,35)36/h8-11,15,20-21,24,44H,12-13H2,1-7H3,(H,37,45)(H,38,47)(H,39,48)(H,41,46)/t15-,20-,21?/m1/s1
• InChIKey: IXSIIOZOBOGDFG-GJLHKQACSA-N
• XLogP: 3.62
• TPSA: 176.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.65
LogP ≤ 5	3.62
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-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166689822) is methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-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)c1c(F)cc(-c2ccn(C(F)F)n2)cc1F)C(C)(C)C(F)(F)F.

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

The InChIKey is IXSIIOZOBOGDFG-GJLHKQACSA-N. The full InChI is InChI=1S/C29H38F7N7O7/c1-27(2,3)20(38-25(47)49-6)23(46)41-43(19-16(30)10-14(11-17(19)31)18-8-9-42(40-18)24(32)33)13-15(44)12-37-22(45)21(39-26(48)50-7)28(4,5)29(34,35)36/h8-11,15,20-21,24,44H,12-13H2,1-7H3,(H,37,45)(H,38,47)(H,39,48)(H,41,46)/t15-,20-,21?/m1/s1.

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

methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 729.65 g/mol, XLogP of 3.62, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[(2R)-3-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluoro-N-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]anilino]-2-hydroxypropyl]amino]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166689822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).