methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

C27H40F5N3O6S — CID 142872278

About methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 142872278) has the molecular formula C27H40F5N3O6S and a molecular weight of 629.69 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 142872278
• Molecular Formula: C27H40F5N3O6S
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.26
• IUPAC Name: methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N(C[C@@H]1CCCC(C(F)(F)F)C1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C27H40F5N3O6S/c1-3-4-8-42(39,40)16-23(34-26(38)41-2)25(37)35(14-17-6-5-7-19(9-17)27(30,31)32)15-24(36)22(33)12-18-10-20(28)13-21(29)11-18/h10-11,13,17,19,22-24,36H,3-9,12,14-16,33H2,1-2H3,(H,34,38)/t17-,19?,22+,23-,24-/m1/s1
• InChIKey: ZGXFGEQANHGBCW-YXTXRVBASA-N
• XLogP: 3.33
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (CID 142872278) is methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N(C[C@@H]1CCCC(C(F)(F)F)C1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is ZGXFGEQANHGBCW-YXTXRVBASA-N. The full InChI is InChI=1S/C27H40F5N3O6S/c1-3-4-8-42(39,40)16-23(34-26(38)41-2)25(37)35(14-17-6-5-7-19(9-17)27(30,31)32)15-24(36)22(33)12-18-10-20(28)13-21(29)11-18/h10-11,13,17,19,22-24,36H,3-9,12,14-16,33H2,1-2H3,(H,34,38)/t17-,19?,22+,23-,24-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 629.69 g/mol, XLogP of 3.33, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142872278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).