(2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H24N2O14 — CID 11813285

IUPAC(2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H24N2O14/c23-7-9(25)13(19(31)32)35-17(11(7)27)21-15(29)5-1-2-6(4-3-5)16(30)22-18-12(28)8(24)10(26)14(36-18)20(33)34/h1-4,7-14,17-18,23-28H,(H,21,29)(H,22,30)(H,31,32)(H,33,34)/t7-,8-,9-,10-,11+,12+,13-,14-,17+,18+/m0/s1
InChIKeyQAIZORDTKUPHBX-IKQWBQOSSA-N
MW516.41 g/mol
LogP-5.07
Rot. Bonds6

About (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 11813285) has the molecular formula C20H24N2O14 and a molecular weight of 516.41 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID11813285
Molecular FormulaC20H24N2O14
Molecular Weight516.41 g/mol
Exact Mass516.12
IUPAC Name(2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H24N2O14/c23-7-9(25)13(19(31)32)35-17(11(7)27)21-15(29)5-1-2-6(4-3-5)16(30)22-18-12(28)8(24)10(26)14(36-18)20(33)34/h1-4,7-14,17-18,23-28H,(H,21,29)(H,22,30)(H,31,32)(H,33,34)/t7-,8-,9-,10-,11+,12+,13-,14-,17+,18+/m0/s1
InChIKeyQAIZORDTKUPHBX-IKQWBQOSSA-N
XLogP-5.07
TPSA272.64 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 5-5.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(phenylcarbonyl)-beta-D-glucopyranosylamine
CID 11243053
N-(alpha-L-Fucopyranosyl)benzamide
CID 165416412
methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4-sulfamoylbenzoyl)amino]oxane-2-carboxylate
CID 164623653
N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168282777
4-methyl-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzamide
CID 168297565
(2R,3R,4S)-3-benzamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 69638427
5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
CID 24779682
ME-A-9-N-(Biphenyl-4-carbonyl)-amino-9-deoxy-neu5AC
CID 9806070
2-[[2-[Carboxymethyl-(4-phenylbenzoyl)amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]amino]acetic acid
CID 44314749
2-[[2-[Benzoyl(carboxymethyl)amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]amino]acetic acid
CID 44315031
6-[(3,4-Difluorobenzoyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 44340522
4-methyl-N-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzamide
CID 45271648

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 11813285) is (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(=O)N[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QAIZORDTKUPHBX-IKQWBQOSSA-N. The full InChI is InChI=1S/C20H24N2O14/c23-7-9(25)13(19(31)32)35-17(11(7)27)21-15(29)5-1-2-6(4-3-5)16(30)22-18-12(28)8(24)10(26)14(36-18)20(33)34/h1-4,7-14,17-18,23-28H,(H,21,29)(H,22,30)(H,31,32)(H,33,34)/t7-,8-,9-,10-,11+,12+,13-,14-,17+,18+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 516.41 g/mol, XLogP of -5.07, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[4-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]carbamoyl]benzoyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11813285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).