ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate

C41H41ClN4O11 — CID 11767961

IUPACethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](OCc3ccc(C)cc3)[C@@H](OCC)O[C@H](COC(=O)Nc3ccc(Cl)cc3)[C@H]2OC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C41H41ClN4O11/c1-4-51-37(47)28-13-17-30(18-14-28)45-40(49)57-35-34(56-41(50)46-32-8-6-7-27(21-32)22-43)33(24-54-39(48)44-31-19-15-29(42)16-20-31)55-38(52-5-2)36(35)53-23-26-11-9-25(3)10-12-26/h6-21,33-36,38H,4-5,23-24H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)/t33-,34-,35+,36-,38+/m1/s1
InChIKeyALFMRMJDZUNXOQ-DJCHGSEYSA-N
MW801.25 g/mol
LogP7.83
Rot. Bonds14

About ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate

ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate (PubChem CID 11767961) has the molecular formula C41H41ClN4O11 and a molecular weight of 801.25 g/mol. Its IUPAC name is ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate
PubChem CID11767961
Molecular FormulaC41H41ClN4O11
Molecular Weight801.25 g/mol
Exact Mass800.25
IUPAC Nameethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](OCc3ccc(C)cc3)[C@@H](OCC)O[C@H](COC(=O)Nc3ccc(Cl)cc3)[C@H]2OC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C41H41ClN4O11/c1-4-51-37(47)28-13-17-30(18-14-28)45-40(49)57-35-34(56-41(50)46-32-8-6-7-27(21-32)22-43)33(24-54-39(48)44-31-19-15-29(42)16-20-31)55-38(52-5-2)36(35)53-23-26-11-9-25(3)10-12-26/h6-21,33-36,38H,4-5,23-24H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)/t33-,34-,35+,36-,38+/m1/s1
InChIKeyALFMRMJDZUNXOQ-DJCHGSEYSA-N
XLogP7.83
TPSA192.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.25
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-4-[(2,4-difluorophenyl)carbamoyloxy]-6-ethoxy-3-[(4-fluorophenyl)carbamoyloxy]-5-[(4-fluorophenyl)methoxy]oxan-2-yl]methyl N-(3-cyanophenyl)carbamate
CID 11767844
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
ethyl 4-[[1-[(3-cyanophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983739
[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethoxy-2-[(4-fluorophenyl)carbamoyloxymethyl]-5-methoxyoxan-3-yl] benzoate
CID 10907287
ethyl 4-[3-(3-cyanoanilino)propanoylamino]benzoate
CID 109042440
[(2R,3R,4S,5R,6R)-2-(phenylcarbamoyloxymethyl)-4,5-bis(phenylmethoxy)-6-propan-2-yloxyoxan-3-yl] acetate
CID 101052532
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 102303669
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(3-cyanoanilino)acetamide
CID 109011133
N-(3-cyanophenyl)-2-(4-methylphenyl)-2-oxoacetamide
CID 47121265
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate?
The IUPAC name of ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate (CID 11767961) is ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate is CCOC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](OCc3ccc(C)cc3)[C@@H](OCC)O[C@H](COC(=O)Nc3ccc(Cl)cc3)[C@H]2OC(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate?
The InChIKey is ALFMRMJDZUNXOQ-DJCHGSEYSA-N. The full InChI is InChI=1S/C41H41ClN4O11/c1-4-51-37(47)28-13-17-30(18-14-28)45-40(49)57-35-34(56-41(50)46-32-8-6-7-27(21-32)22-43)33(24-54-39(48)44-31-19-15-29(42)16-20-31)55-38(52-5-2)36(35)53-23-26-11-9-25(3)10-12-26/h6-21,33-36,38H,4-5,23-24H2,1-3H3,(H,44,48)(H,45,49)(H,46,50)/t33-,34-,35+,36-,38+/m1/s1.
What are the key properties of ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate?
ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate has a molecular weight of 801.25 g/mol, XLogP of 7.83, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,3R,4S,5R,6S)-2-[(4-chlorophenyl)carbamoyloxymethyl]-3-[(3-cyanophenyl)carbamoyloxy]-6-ethoxy-5-[(4-methylphenyl)methoxy]oxan-4-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 11767961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).