(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid

C30H34N2O16 — CID 10580401

IUPAC(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc2c(c1)OCCOCCOc1cc(C(=O)N[C@H](CC(=O)O)C(=O)O)ccc1OCCOCCO2)C(=O)O
InChIInChI=1S/C30H34N2O16/c33-25(34)15-19(29(39)40)31-27(37)17-1-3-21-23(13-17)47-11-7-44-8-12-48-24-14-18(28(38)32-20(30(41)42)16-26(35)36)2-4-22(24)46-10-6-43-5-9-45-21/h1-4,13-14,19-20H,5-12,15-16H2,(H,31,37)(H,32,38)(H,33,34)(H,35,36)(H,39,40)(H,41,42)/t19-,20+
InChIKeyKXSYQUXLUCDXGH-BGYRXZFFSA-N
MW678.60 g/mol
LogP0.26
Rot. Bonds10

About (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid

(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid (PubChem CID 10580401) has the molecular formula C30H34N2O16 and a molecular weight of 678.60 g/mol. Its IUPAC name is (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid
PubChem CID10580401
Molecular FormulaC30H34N2O16
Molecular Weight678.60 g/mol
Exact Mass678.19
IUPAC Name(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc2c(c1)OCCOCCOc1cc(C(=O)N[C@H](CC(=O)O)C(=O)O)ccc1OCCOCCO2)C(=O)O
InChIInChI=1S/C30H34N2O16/c33-25(34)15-19(29(39)40)31-27(37)17-1-3-21-23(13-17)47-11-7-44-8-12-48-24-14-18(28(38)32-20(30(41)42)16-26(35)36)2-4-22(24)46-10-6-43-5-9-45-21/h1-4,13-14,19-20H,5-12,15-16H2,(H,31,37)(H,32,38)(H,33,34)(H,35,36)(H,39,40)(H,41,42)/t19-,20+
InChIKeyKXSYQUXLUCDXGH-BGYRXZFFSA-N
XLogP0.26
TPSA262.78 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.60
LogP ≤ 50.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid (CID 10580401) is (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)c1ccc2c(c1)OCCOCCOc1cc(C(=O)N[C@H](CC(=O)O)C(=O)O)ccc1OCCOCCO2)C(=O)O.
What is the InChIKey of (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid?
The InChIKey is KXSYQUXLUCDXGH-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H34N2O16/c33-25(34)15-19(29(39)40)31-27(37)17-1-3-21-23(13-17)47-11-7-44-8-12-48-24-14-18(28(38)32-20(30(41)42)16-26(35)36)2-4-22(24)46-10-6-43-5-9-45-21/h1-4,13-14,19-20H,5-12,15-16H2,(H,31,37)(H,32,38)(H,33,34)(H,35,36)(H,39,40)(H,41,42)/t19-,20+.
What are the key properties of (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid?
(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid has a molecular weight of 678.60 g/mol, XLogP of 0.26, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 10580401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).