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

C35H37ClN2O12 — CID 45104513

IUPAC(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-(naphthalen-2-ylmethoxy)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@@](OCc2ccc3ccccc3c2)(C(=O)O)C[C@@H]1OC(C)=O
InChIInChI=1S/C35H37ClN2O12/c1-19(39)38-30-28(47-20(2)40)16-35(34(44)45,46-18-23-9-10-24-7-5-6-8-26(24)15-23)50-32(30)31(49-22(4)42)29(48-21(3)41)17-37-33(43)25-11-13-27(36)14-12-25/h5-15,28-32H,16-18H2,1-4H3,(H,37,43)(H,38,39)(H,44,45)/t28-,29+,30+,31+,32+,35+/m0/s1
InChIKeyKYJXSZXVDOXNNJ-NOQUUKHTSA-N
MW713.14 g/mol
LogP3.31
Rot. Bonds13

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

(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid (PubChem CID 45104513) has the molecular formula C35H37ClN2O12 and a molecular weight of 713.14 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-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid
PubChem CID45104513
Molecular FormulaC35H37ClN2O12
Molecular Weight713.14 g/mol
Exact Mass712.20
IUPAC Name(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-(naphthalen-2-ylmethoxy)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@@](OCc2ccc3ccccc3c2)(C(=O)O)C[C@@H]1OC(C)=O
InChIInChI=1S/C35H37ClN2O12/c1-19(39)38-30-28(47-20(2)40)16-35(34(44)45,46-18-23-9-10-24-7-5-6-8-26(24)15-23)50-32(30)31(49-22(4)42)29(48-21(3)41)17-37-33(43)25-11-13-27(36)14-12-25/h5-15,28-32H,16-18H2,1-4H3,(H,37,43)(H,38,39)(H,44,45)/t28-,29+,30+,31+,32+,35+/m0/s1
InChIKeyKYJXSZXVDOXNNJ-NOQUUKHTSA-N
XLogP3.31
TPSA192.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.14
LogP ≤ 53.31
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-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid (CID 45104513) is (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)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-(naphthalen-2-ylmethoxy)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@@](OCc2ccc3ccccc3c2)(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-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid?
The InChIKey is KYJXSZXVDOXNNJ-NOQUUKHTSA-N. The full InChI is InChI=1S/C35H37ClN2O12/c1-19(39)38-30-28(47-20(2)40)16-35(34(44)45,46-18-23-9-10-24-7-5-6-8-26(24)15-23)50-32(30)31(49-22(4)42)29(48-21(3)41)17-37-33(43)25-11-13-27(36)14-12-25/h5-15,28-32H,16-18H2,1-4H3,(H,37,43)(H,38,39)(H,44,45)/t28-,29+,30+,31+,32+,35+/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-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid has a molecular weight of 713.14 g/mol, XLogP of 3.31, 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-(naphthalen-2-ylmethoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 45104513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).