benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C37H40N4O9 — CID 73054643

IUPACbenzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESC[C@H](C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H40N4O9/c1-28(40(36(45)49-26-31-18-10-4-11-19-31)38-34(43)47-24-29-14-6-2-7-15-29)22-33(23-42)41(37(46)50-27-32-20-12-5-13-21-32)39-35(44)48-25-30-16-8-3-9-17-30/h2-21,28,33,42H,22-27H2,1H3,(H,38,43)(H,39,44)/t28-,33-/m1/s1
InChIKeyRMTBYTOUHLYLBD-LHXZUMEBSA-N
MW684.75 g/mol
LogP6.09
Rot. Bonds13

About benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 73054643) has the molecular formula C37H40N4O9 and a molecular weight of 684.75 g/mol. Its IUPAC name is benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID73054643
Molecular FormulaC37H40N4O9
Molecular Weight684.75 g/mol
Exact Mass684.28
IUPAC Namebenzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESC[C@H](C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H40N4O9/c1-28(40(36(45)49-26-31-18-10-4-11-19-31)38-34(43)47-24-29-14-6-2-7-15-29)22-33(23-42)41(37(46)50-27-32-20-12-5-13-21-32)39-35(44)48-25-30-16-8-3-9-17-30/h2-21,28,33,42H,22-27H2,1H3,(H,38,43)(H,39,44)/t28-,33-/m1/s1
InChIKeyRMTBYTOUHLYLBD-LHXZUMEBSA-N
XLogP6.09
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 73054643) is benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is C[C@H](C[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is RMTBYTOUHLYLBD-LHXZUMEBSA-N. The full InChI is InChI=1S/C37H40N4O9/c1-28(40(36(45)49-26-31-18-10-4-11-19-31)38-34(43)47-24-29-14-6-2-7-15-29)22-33(23-42)41(37(46)50-27-32-20-12-5-13-21-32)39-35(44)48-25-30-16-8-3-9-17-30/h2-21,28,33,42H,22-27H2,1H3,(H,38,43)(H,39,44)/t28-,33-/m1/s1.
What are the key properties of benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 684.75 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,4R)-1-hydroxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 73054643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).