tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate

C39H43F2N3O7 — CID 68828012

About tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate

tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate (PubChem CID 68828012) has the molecular formula C39H43F2N3O7 and a molecular weight of 703.78 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate
• PubChem CID: 68828012
• Molecular Formula: C39H43F2N3O7
• Molecular Weight: 703.78 g/mol
• Exact Mass: 703.31
• IUPAC Name: tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate
• SMILES: CO[C@](Cc1cc(F)cc(F)c1)(NC(=O)c1cc(NC(=O)c2ccccc2)cc(C(C)O)c1)[C@H](O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H43F2N3O7/c1-25(45)29-18-30(20-33(19-29)42-35(47)28-14-10-7-11-15-28)36(48)43-39(50-5,22-27-16-31(40)21-32(41)17-27)34(46)24-44(37(49)51-38(2,3)4)23-26-12-8-6-9-13-26/h6-21,25,34,45-46H,22-24H2,1-5H3,(H,42,47)(H,43,48)/t25?,34-,39+/m1/s1
• InChIKey: VGVIACPKKJAONO-MVJBWXDPSA-N
• XLogP: 6.38
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.78
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate (CID 68828012) is tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate is CO[C@](Cc1cc(F)cc(F)c1)(NC(=O)c1cc(NC(=O)c2ccccc2)cc(C(C)O)c1)[C@H](O)CN(Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate?

The InChIKey is VGVIACPKKJAONO-MVJBWXDPSA-N. The full InChI is InChI=1S/C39H43F2N3O7/c1-25(45)29-18-30(20-33(19-29)42-35(47)28-14-10-7-11-15-28)36(48)43-39(50-5,22-27-16-31(40)21-32(41)17-27)34(46)24-44(37(49)51-38(2,3)4)23-26-12-8-6-9-13-26/h6-21,25,34,45-46H,22-24H2,1-5H3,(H,42,47)(H,43,48)/t25?,34-,39+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate?

tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate has a molecular weight of 703.78 g/mol, XLogP of 6.38, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-3-[[3-benzamido-5-(1-hydroxyethyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxy-3-methoxybutyl]-N-benzylcarbamate is sourced from PubChem (CID 68828012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).