benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C43H44N4O9 — CID 73054645

IUPACbenzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@H](CO)C[C@@H](Cc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C43H44N4O9/c48-28-39(47(43(52)56-32-37-24-14-5-15-25-37)45-41(50)54-30-35-20-10-3-11-21-35)27-38(26-33-16-6-1-7-17-33)46(42(51)55-31-36-22-12-4-13-23-36)44-40(49)53-29-34-18-8-2-9-19-34/h1-25,38-39,48H,26-32H2,(H,44,49)(H,45,50)/t38-,39+/m1/s1
InChIKeyKWWJTEVSFCNGEN-RGULYWFUSA-N
MW760.84 g/mol
LogP7.31
Rot. Bonds15

About benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 73054645) has the molecular formula C43H44N4O9 and a molecular weight of 760.84 g/mol. Its IUPAC name is benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID73054645
Molecular FormulaC43H44N4O9
Molecular Weight760.84 g/mol
Exact Mass760.31
IUPAC Namebenzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@H](CO)C[C@@H](Cc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C43H44N4O9/c48-28-39(47(43(52)56-32-37-24-14-5-15-25-37)45-41(50)54-30-35-20-10-3-11-21-35)27-38(26-33-16-6-1-7-17-33)46(42(51)55-31-36-22-12-4-13-23-36)44-40(49)53-29-34-18-8-2-9-19-34/h1-25,38-39,48H,26-32H2,(H,44,49)(H,45,50)/t38-,39+/m1/s1
InChIKeyKWWJTEVSFCNGEN-RGULYWFUSA-N
XLogP7.31
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 57.31
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 73054645) is benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)[C@H](CO)C[C@@H](Cc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is KWWJTEVSFCNGEN-RGULYWFUSA-N. The full InChI is InChI=1S/C43H44N4O9/c48-28-39(47(43(52)56-32-37-24-14-5-15-25-37)45-41(50)54-30-35-20-10-3-11-21-35)27-38(26-33-16-6-1-7-17-33)46(42(51)55-31-36-22-12-4-13-23-36)44-40(49)53-29-34-18-8-2-9-19-34/h1-25,38-39,48H,26-32H2,(H,44,49)(H,45,50)/t38-,39+/m1/s1.
What are the key properties of benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 760.84 g/mol, XLogP of 7.31, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 73054645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).