(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid

C31H34ClFN2O12 — CID 45104511

IUPAC(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2ccc(Cl)cc2)OC(C)=O)O[C@@](OCc2ccc(F)cc2)(C(=O)O)C[C@@H]1OC(C)=O
InChIInChI=1S/C31H34ClFN2O12/c1-16(36)35-26-24(44-17(2)37)13-31(30(41)42,43-15-20-5-11-23(33)12-6-20)47-28(26)27(46-19(4)39)25(45-18(3)38)14-34-29(40)21-7-9-22(32)10-8-21/h5-12,24-28H,13-15H2,1-4H3,(H,34,40)(H,35,36)(H,41,42)/t24-,25+,26+,27+,28+,31+/m0/s1
InChIKeyDJTVBBBSQDPJFZ-IDPAHAOTSA-N
MW681.07 g/mol
LogP2.30
Rot. Bonds13

About (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid (PubChem CID 45104511) has the molecular formula C31H34ClFN2O12 and a molecular weight of 681.07 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid
PubChem CID45104511
Molecular FormulaC31H34ClFN2O12
Molecular Weight681.07 g/mol
Exact Mass680.18
IUPAC Name(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2ccc(Cl)cc2)OC(C)=O)O[C@@](OCc2ccc(F)cc2)(C(=O)O)C[C@@H]1OC(C)=O
InChIInChI=1S/C31H34ClFN2O12/c1-16(36)35-26-24(44-17(2)37)13-31(30(41)42,43-15-20-5-11-23(33)12-6-20)47-28(26)27(46-19(4)39)25(45-18(3)38)14-34-29(40)21-7-9-22(32)10-8-21/h5-12,24-28H,13-15H2,1-4H3,(H,34,40)(H,35,36)(H,41,42)/t24-,25+,26+,27+,28+,31+/m0/s1
InChIKeyDJTVBBBSQDPJFZ-IDPAHAOTSA-N
XLogP2.30
TPSA192.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.07
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid (CID 45104511) is (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)c2ccc(Cl)cc2)OC(C)=O)O[C@@](OCc2ccc(F)cc2)(C(=O)O)C[C@@H]1OC(C)=O.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid?
The InChIKey is DJTVBBBSQDPJFZ-IDPAHAOTSA-N. The full InChI is InChI=1S/C31H34ClFN2O12/c1-16(36)35-26-24(44-17(2)37)13-31(30(41)42,43-15-20-5-11-23(33)12-6-20)47-28(26)27(46-19(4)39)25(45-18(3)38)14-34-29(40)21-7-9-22(32)10-8-21/h5-12,24-28H,13-15H2,1-4H3,(H,34,40)(H,35,36)(H,41,42)/t24-,25+,26+,27+,28+,31+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid has a molecular weight of 681.07 g/mol, XLogP of 2.30, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[(4-fluorophenyl)methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 45104511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).