(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid

C39H44N4O10 — CID 177292782

IUPAC(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](C/C=C/c2cccc(CNC(=O)c3ccc4[nH]ccc4c3)c2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C39H44N4O10/c1-21-14-28(15-22(2)33(21)47)37(50)42-20-31(46)34(48)35-32(43-23(3)44)30(45)18-39(53-35,38(51)52)12-5-8-24-6-4-7-25(16-24)19-41-36(49)27-9-10-29-26(17-27)11-13-40-29/h4-11,13-17,30-32,34-35,40,45-48H,12,18-20H2,1-3H3,(H,41,49)(H,42,50)(H,43,44)(H,51,52)/b8-5+/t30-,31+,32+,34+,35+,39+/m0/s1
InChIKeyNKXQULOTHZWLBX-MPZNHIGZSA-N
MW728.80 g/mol
LogP2.45
Rot. Bonds13

About (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid (PubChem CID 177292782) has the molecular formula C39H44N4O10 and a molecular weight of 728.80 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid
PubChem CID177292782
Molecular FormulaC39H44N4O10
Molecular Weight728.80 g/mol
Exact Mass728.31
IUPAC Name(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](C/C=C/c2cccc(CNC(=O)c3ccc4[nH]ccc4c3)c2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C39H44N4O10/c1-21-14-28(15-22(2)33(21)47)37(50)42-20-31(46)34(48)35-32(43-23(3)44)30(45)18-39(53-35,38(51)52)12-5-8-24-6-4-7-25(16-24)19-41-36(49)27-9-10-29-26(17-27)11-13-40-29/h4-11,13-17,30-32,34-35,40,45-48H,12,18-20H2,1-3H3,(H,41,49)(H,42,50)(H,43,44)(H,51,52)/b8-5+/t30-,31+,32+,34+,35+,39+/m0/s1
InChIKeyNKXQULOTHZWLBX-MPZNHIGZSA-N
XLogP2.45
TPSA230.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.80
LogP ≤ 52.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]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-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid (CID 177292782) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cc(C)c(O)c(C)c2)O[C@@](C/C=C/c2cccc(CNC(=O)c3ccc4[nH]ccc4c3)c2)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid?
The InChIKey is NKXQULOTHZWLBX-MPZNHIGZSA-N. The full InChI is InChI=1S/C39H44N4O10/c1-21-14-28(15-22(2)33(21)47)37(50)42-20-31(46)34(48)35-32(43-23(3)44)30(45)18-39(53-35,38(51)52)12-5-8-24-6-4-7-25(16-24)19-41-36(49)27-9-10-29-26(17-27)11-13-40-29/h4-11,13-17,30-32,34-35,40,45-48H,12,18-20H2,1-3H3,(H,41,49)(H,42,50)(H,43,44)(H,51,52)/b8-5+/t30-,31+,32+,34+,35+,39+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid has a molecular weight of 728.80 g/mol, XLogP of 2.45, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]-4-hydroxy-2-[(E)-3-[3-[(1H-indole-5-carbonylamino)methyl]phenyl]prop-2-enyl]oxane-2-carboxylic acid is sourced from PubChem (CID 177292782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).