benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate

C36H37N2O6+ — CID 10462157

IUPACbenzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate
SMILESCC1=[O+][C@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C36H36N2O6/c1-26-43-33(31(22-27-14-6-2-7-15-27)37-35(39)41-24-29-18-10-4-11-19-29)34(44-26)32(23-28-16-8-3-9-17-28)38-36(40)42-25-30-20-12-5-13-21-30/h2-21,31-34H,22-25H2,1H3,(H-,37,38,39,40)/p+1/t31-,32-,33+,34+/m0/s1
InChIKeySVRWYYSBKUKKQS-PSWJWLENSA-O
MW593.70 g/mol
LogP5.91
Rot. Bonds12

About benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate

benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate (PubChem CID 10462157) has the molecular formula C36H37N2O6+ and a molecular weight of 593.70 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate
PubChem CID10462157
Molecular FormulaC36H37N2O6+
Molecular Weight593.70 g/mol
Exact Mass593.26
IUPAC Namebenzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate
SMILESCC1=[O+][C@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1
InChIInChI=1S/C36H36N2O6/c1-26-43-33(31(22-27-14-6-2-7-15-27)37-35(39)41-24-29-18-10-4-11-19-29)34(44-26)32(23-28-16-8-3-9-17-28)38-36(40)42-25-30-20-12-5-13-21-30/h2-21,31-34H,22-25H2,1H3,(H-,37,38,39,40)/p+1/t31-,32-,33+,34+/m0/s1
InChIKeySVRWYYSBKUKKQS-PSWJWLENSA-O
XLogP5.91
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(1S)-1-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate
CID 22885970
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate (CID 10462157) is benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate is CC1=[O+][C@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate?
The InChIKey is SVRWYYSBKUKKQS-PSWJWLENSA-O. The full InChI is InChI=1S/C36H36N2O6/c1-26-43-33(31(22-27-14-6-2-7-15-27)37-35(39)41-24-29-18-10-4-11-19-29)34(44-26)32(23-28-16-8-3-9-17-28)38-36(40)42-25-30-20-12-5-13-21-30/h2-21,31-34H,22-25H2,1H3,(H-,37,38,39,40)/p+1/t31-,32-,33+,34+/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate?
benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate has a molecular weight of 593.70 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(4R,5R)-2-methyl-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-4,5-dihydro-1,3-dioxol-1-ium-4-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 10462157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).