dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate

C24H32N2O10 — CID 171569456

IUPACdimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate
SMILESCOC(=O)[C@@H](NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(C)(C)C(=O)OC
InChIInChI=1S/C24H32N2O10/c1-24(2,23(33)35-4)20(22(32)34-3)25-16(28)9-12-10-26(14-8-6-5-7-13(12)14)21-19(31)18(30)17(29)15(11-27)36-21/h5-8,10,15,17-21,27,29-31H,9,11H2,1-4H3,(H,25,28)/t15-,17-,18+,19-,20-,21-/m1/s1
InChIKeyYUCROFDYWMPUCK-QLOGHZTQSA-N
MW508.52 g/mol
LogP-0.99
Rot. Bonds8

About dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate

dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate (PubChem CID 171569456) has the molecular formula C24H32N2O10 and a molecular weight of 508.52 g/mol. Its IUPAC name is dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate
PubChem CID171569456
Molecular FormulaC24H32N2O10
Molecular Weight508.52 g/mol
Exact Mass508.21
IUPAC Namedimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate
SMILESCOC(=O)[C@@H](NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(C)(C)C(=O)OC
InChIInChI=1S/C24H32N2O10/c1-24(2,23(33)35-4)20(22(32)34-3)25-16(28)9-12-10-26(14-8-6-5-7-13(12)14)21-19(31)18(30)17(29)15(11-27)36-21/h5-8,10,15,17-21,27,29-31H,9,11H2,1-4H3,(H,25,28)/t15-,17-,18+,19-,20-,21-/m1/s1
InChIKeyYUCROFDYWMPUCK-QLOGHZTQSA-N
XLogP-0.99
TPSA176.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate with MolForge

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Related Compounds

2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 57466632
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
CID 91343590
(2R,3R,4S,5S,6R)-2-[3-[(2-fluoro-4-methoxyphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739962
1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045363
1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 124526093
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769
[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate
CID 59739887
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-(4-propan-2-yloxyphenyl)sulfanylindol-1-yl]oxane-3,4,5-triol
CID 59740400
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]quinolin-4-one
CID 118450077
1-[1-[(4S)-3,4,5-trihydroxy-6-[[(3S)-1,2,3,4-tetrahydroxy-5-methylhexoxy]methyl]oxan-2-yl]indol-3-yl]propan-2-one
CID 121387843

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate?
The IUPAC name of dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate (CID 171569456) is dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate.
What is the SMILES notation for dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate?
The canonical SMILES for dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate is COC(=O)[C@@H](NC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(C)(C)C(=O)OC.
What is the InChIKey of dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate?
The InChIKey is YUCROFDYWMPUCK-QLOGHZTQSA-N. The full InChI is InChI=1S/C24H32N2O10/c1-24(2,23(33)35-4)20(22(32)34-3)25-16(28)9-12-10-26(14-8-6-5-7-13(12)14)21-19(31)18(30)17(29)15(11-27)36-21/h5-8,10,15,17-21,27,29-31H,9,11H2,1-4H3,(H,25,28)/t15-,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate?
dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate has a molecular weight of 508.52 g/mol, XLogP of -0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-2,2-dimethyl-3-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]butanedioate is sourced from PubChem (CID 171569456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).