benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate

C31H36F2N2O6 — CID 59692156

About benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate

benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate (PubChem CID 59692156) has the molecular formula C31H36F2N2O6 and a molecular weight of 570.63 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
• PubChem CID: 59692156
• Molecular Formula: C31H36F2N2O6
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.25
• IUPAC Name: benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
• SMILES: COc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C31H36F2N2O6/c1-31(2,3)41-29(37)34-27(16-23-13-24(32)17-25(33)14-23)28(36)19-35(18-22-11-8-12-26(15-22)39-4)30(38)40-20-21-9-6-5-7-10-21/h5-15,17,27-28,36H,16,18-20H2,1-4H3,(H,34,37)/t27-,28+/m0/s1
• InChIKey: WQYUNHQSCGGFNU-WUFINQPMSA-N
• XLogP: 5.61
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate?

The IUPAC name of benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate (CID 59692156) is benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate?

The canonical SMILES for benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate is COc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate?

The InChIKey is WQYUNHQSCGGFNU-WUFINQPMSA-N. The full InChI is InChI=1S/C31H36F2N2O6/c1-31(2,3)41-29(37)34-27(16-23-13-24(32)17-25(33)14-23)28(36)19-35(18-22-11-8-12-26(15-22)39-4)30(38)40-20-21-9-6-5-7-10-21/h5-15,17,27-28,36H,16,18-20H2,1-4H3,(H,34,37)/t27-,28+/m0/s1.

What are the key properties of benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate?

benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate has a molecular weight of 570.63 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 59692156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).