benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C39H44N4O9 — CID 73054925

IUPACbenzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)[C@H](C[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H44N4O9/c1-29(2)35(43(39(48)52-28-33-21-13-6-14-22-33)41-37(46)50-26-31-17-9-4-10-18-31)23-34(24-44)42(38(47)51-27-32-19-11-5-12-20-32)40-36(45)49-25-30-15-7-3-8-16-30/h3-22,29,34-35,44H,23-28H2,1-2H3,(H,40,45)(H,41,46)/t34-,35-/m0/s1
InChIKeyVZFFLRVXXSLFKI-PXLJZGITSA-N
MW712.80 g/mol
LogP6.72
Rot. Bonds14

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

benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 73054925) has the molecular formula C39H44N4O9 and a molecular weight of 712.80 g/mol. Its IUPAC name is benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID73054925
Molecular FormulaC39H44N4O9
Molecular Weight712.80 g/mol
Exact Mass712.31
IUPAC Namebenzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)[C@H](C[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H44N4O9/c1-29(2)35(43(39(48)52-28-33-21-13-6-14-22-33)41-37(46)50-26-31-17-9-4-10-18-31)23-34(24-44)42(38(47)51-27-32-19-11-5-12-20-32)40-36(45)49-25-30-15-7-3-8-16-30/h3-22,29,34-35,44H,23-28H2,1-2H3,(H,40,45)(H,41,46)/t34-,35-/m0/s1
InChIKeyVZFFLRVXXSLFKI-PXLJZGITSA-N
XLogP6.72
TPSA155.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 56.72
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,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 73054925) is benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CC(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-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is VZFFLRVXXSLFKI-PXLJZGITSA-N. The full InChI is InChI=1S/C39H44N4O9/c1-29(2)35(43(39(48)52-28-33-21-13-6-14-22-33)41-37(46)50-26-31-17-9-4-10-18-31)23-34(24-44)42(38(47)51-27-32-19-11-5-12-20-32)40-36(45)49-25-30-15-7-3-8-16-30/h3-22,29,34-35,44H,23-28H2,1-2H3,(H,40,45)(H,41,46)/t34-,35-/m0/s1.
What are the key properties of benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 712.80 g/mol, XLogP of 6.72, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,4S)-1-hydroxy-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 73054925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).