methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate

C47H53Cl2N3O15 — CID 177248757

IUPACmethyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(C/C=C/c2cccc(C(=O)NCc3ccccc3)c2)C[C@H](OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(Cl)c(OC(C)=O)c(Cl)c2)OC(C)=O)O1
InChIInChI=1S/C47H53Cl2N3O15/c1-26(53)62-36-23-47(44(59)61-8,19-13-17-30-16-12-18-32(20-30)42(57)50-24-31-14-10-9-11-15-31)66-41(38(36)52-45(60)67-46(5,6)7)40(65-29(4)56)37(63-27(2)54)25-51-43(58)33-21-34(48)39(35(49)22-33)64-28(3)55/h9-18,20-22,36-38,40-41H,19,23-25H2,1-8H3,(H,50,57)(H,51,58)(H,52,60)/b17-13+/t36-,37+,38+,40+,41+,47+/m0/s1
InChIKeyQWQHRCDAFQQPKP-CIXIAPOWSA-N
MW970.85 g/mol
LogP6.07
Rot. Bonds17

About methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate (PubChem CID 177248757) has the molecular formula C47H53Cl2N3O15 and a molecular weight of 970.85 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
PubChem CID177248757
Molecular FormulaC47H53Cl2N3O15
Molecular Weight970.85 g/mol
Exact Mass969.29
IUPAC Namemethyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(C/C=C/c2cccc(C(=O)NCc3ccccc3)c2)C[C@H](OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(Cl)c(OC(C)=O)c(Cl)c2)OC(C)=O)O1
InChIInChI=1S/C47H53Cl2N3O15/c1-26(53)62-36-23-47(44(59)61-8,19-13-17-30-16-12-18-32(20-30)42(57)50-24-31-14-10-9-11-15-31)66-41(38(36)52-45(60)67-46(5,6)7)40(65-29(4)56)37(63-27(2)54)25-51-43(58)33-21-34(48)39(35(49)22-33)64-28(3)55/h9-18,20-22,36-38,40-41H,19,23-25H2,1-8H3,(H,50,57)(H,51,58)(H,52,60)/b17-13+/t36-,37+,38+,40+,41+,47+/m0/s1
InChIKeyQWQHRCDAFQQPKP-CIXIAPOWSA-N
XLogP6.07
TPSA237.26 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.85
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate (CID 177248757) is methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate is COC(=O)[C@@]1(C/C=C/c2cccc(C(=O)NCc3ccccc3)c2)C[C@H](OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2cc(Cl)c(OC(C)=O)c(Cl)c2)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?
The InChIKey is QWQHRCDAFQQPKP-CIXIAPOWSA-N. The full InChI is InChI=1S/C47H53Cl2N3O15/c1-26(53)62-36-23-47(44(59)61-8,19-13-17-30-16-12-18-32(20-30)42(57)50-24-31-14-10-9-11-15-31)66-41(38(36)52-45(60)67-46(5,6)7)40(65-29(4)56)37(63-27(2)54)25-51-43(58)33-21-34(48)39(35(49)22-33)64-28(3)55/h9-18,20-22,36-38,40-41H,19,23-25H2,1-8H3,(H,50,57)(H,51,58)(H,52,60)/b17-13+/t36-,37+,38+,40+,41+,47+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate has a molecular weight of 970.85 g/mol, XLogP of 6.07, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate is sourced from PubChem (CID 177248757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).