benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

C39H48N4O11 — CID 70346068

IUPACbenzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)OC(c2ccccc2)c2ccccc2)O[C@@H]1C(OC(=O)NC1CCCCC1)(OC(=O)NC1CCCCC1)[C@H]1COC(=O)O1
InChIInChI=1S/C39H48N4O11/c1-24(44)41-32-29(40)22-30(35(45)52-33(25-14-6-2-7-15-25)26-16-8-3-9-17-26)50-34(32)39(31-23-49-38(48)51-31,53-36(46)42-27-18-10-4-11-19-27)54-37(47)43-28-20-12-5-13-21-28/h2-3,6-9,14-17,22,27-29,31-34H,4-5,10-13,18-21,23,40H2,1H3,(H,41,44)(H,42,46)(H,43,47)/t29-,31+,32+,34-/m0/s1
InChIKeyRTLNDNILILEPKM-OTLKBGDTSA-N
MW748.83 g/mol
LogP4.78
Rot. Bonds11

About benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 70346068) has the molecular formula C39H48N4O11 and a molecular weight of 748.83 g/mol. Its IUPAC name is benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID70346068
Molecular FormulaC39H48N4O11
Molecular Weight748.83 g/mol
Exact Mass748.33
IUPAC Namebenzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)OC(c2ccccc2)c2ccccc2)O[C@@H]1C(OC(=O)NC1CCCCC1)(OC(=O)NC1CCCCC1)[C@H]1COC(=O)O1
InChIInChI=1S/C39H48N4O11/c1-24(44)41-32-29(40)22-30(35(45)52-33(25-14-6-2-7-15-25)26-16-8-3-9-17-26)50-34(32)39(31-23-49-38(48)51-31,53-36(46)42-27-18-10-4-11-19-27)54-37(47)43-28-20-12-5-13-21-28/h2-3,6-9,14-17,22,27-29,31-34H,4-5,10-13,18-21,23,40H2,1H3,(H,41,44)(H,42,46)(H,43,47)/t29-,31+,32+,34-/m0/s1
InChIKeyRTLNDNILILEPKM-OTLKBGDTSA-N
XLogP4.78
TPSA202.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.83
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

(2-oxo-1,2-diphenylethyl) N-cyclohexylcarbamate
CID 10544928
1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 15231966
1-cyclohexyl-3-[(1S,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 70268253
(3R)-N-cyclohexyl-3-hydroxy-2,2-dimethyl-3-phenylpropanamide
CID 177440145
phenyl N-cyclooctylcarbamate
CID 60636968
benzhydryl (2R,3R,4R)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 173278156
tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate
CID 89258636
propan-2-yl N-cyclooctylcarbamate
CID 116653938
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
(2R)-2-amino-N-cycloheptyl-2-phenylacetamide
CID 61148121
2-(2-acetylphenoxy)-N-cyclohexylpropanamide
CID 43083117
(2R)-N-cyclohexyl-2-methoxy-2-phenylacetamide
CID 101462807

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 70346068) is benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)OC(c2ccccc2)c2ccccc2)O[C@@H]1C(OC(=O)NC1CCCCC1)(OC(=O)NC1CCCCC1)[C@H]1COC(=O)O1.
What is the InChIKey of benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is RTLNDNILILEPKM-OTLKBGDTSA-N. The full InChI is InChI=1S/C39H48N4O11/c1-24(44)41-32-29(40)22-30(35(45)52-33(25-14-6-2-7-15-25)26-16-8-3-9-17-26)50-34(32)39(31-23-49-38(48)51-31,53-36(46)42-27-18-10-4-11-19-27)54-37(47)43-28-20-12-5-13-21-28/h2-3,6-9,14-17,22,27-29,31-34H,4-5,10-13,18-21,23,40H2,1H3,(H,41,44)(H,42,46)(H,43,47)/t29-,31+,32+,34-/m0/s1.
What are the key properties of benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 748.83 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3R,4S)-3-acetamido-4-amino-2-[bis(cyclohexylcarbamoyloxy)-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 70346068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).