tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate

C39H42F2N4O7 — CID 87590591

About tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate

tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate (PubChem CID 87590591) has the molecular formula C39H42F2N4O7 and a molecular weight of 716.78 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate
• PubChem CID: 87590591
• Molecular Formula: C39H42F2N4O7
• Molecular Weight: 716.78 g/mol
• Exact Mass: 716.30
• IUPAC Name: tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate
• SMILES: COc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(=O)c3ccccc3)cc(/C(C)=N/O)c2)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C39H42F2N4O7/c1-24(44-50)28-18-29(20-32(19-28)42-36(47)27-11-7-6-8-12-27)37(48)43-34(17-26-14-30(40)21-31(41)15-26)35(46)23-45(38(49)52-39(2,3)4)22-25-10-9-13-33(16-25)51-5/h6-16,18-21,34-35,46,50H,17,22-23H2,1-5H3,(H,42,47)(H,43,48)/b44-24+/t34-,35+/m0/s1
• InChIKey: CNLKYWFZOALFRH-VJRDADGKSA-N
• XLogP: 6.56
• TPSA: 149.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate (CID 87590591) is tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate is COc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(NC(=O)c3ccccc3)cc(/C(C)=N/O)c2)C(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate?

The InChIKey is CNLKYWFZOALFRH-VJRDADGKSA-N. The full InChI is InChI=1S/C39H42F2N4O7/c1-24(44-50)28-18-29(20-32(19-28)42-36(47)27-11-7-6-8-12-27)37(48)43-34(17-26-14-30(40)21-31(41)15-26)35(46)23-45(38(49)52-39(2,3)4)22-25-10-9-13-33(16-25)51-5/h6-16,18-21,34-35,46,50H,17,22-23H2,1-5H3,(H,42,47)(H,43,48)/b44-24+/t34-,35+/m0/s1.

What are the key properties of tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate?

tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate has a molecular weight of 716.78 g/mol, XLogP of 6.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 87590591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).