[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C19H22N6O6 — CID 10202960

IUPAC[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESNC(=O)c1ncn([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C19H22N6O6/c20-11(5-9-6-22-12-4-2-1-3-10(9)12)19(29)30-7-13-14(26)15(27)18(31-13)25-8-23-17(24-25)16(21)28/h1-4,6,8,11,13-15,18,22,26-27H,5,7,20H2,(H2,21,28)/t11-,13+,14+,15+,18+/m0/s1
InChIKeyLUHOYSHYHGUQSB-BBYLVHEZSA-N
MW430.42 g/mol
LogP-1.41
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 10202960) has the molecular formula C19H22N6O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID10202960
Molecular FormulaC19H22N6O6
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC Name[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESNC(=O)c1ncn([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C19H22N6O6/c20-11(5-9-6-22-12-4-2-1-3-10(9)12)19(29)30-7-13-14(26)15(27)18(31-13)25-8-23-17(24-25)16(21)28/h1-4,6,8,11,13-15,18,22,26-27H,5,7,20H2,(H2,21,28)/t11-,13+,14+,15+,18+/m0/s1
InChIKeyLUHOYSHYHGUQSB-BBYLVHEZSA-N
XLogP-1.41
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
CID 21345023
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 139681771
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 10202960) is [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is NC(=O)c1ncn([C@@H]2O[C@H](COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is LUHOYSHYHGUQSB-BBYLVHEZSA-N. The full InChI is InChI=1S/C19H22N6O6/c20-11(5-9-6-22-12-4-2-1-3-10(9)12)19(29)30-7-13-14(26)15(27)18(31-13)25-8-23-17(24-25)16(21)28/h1-4,6,8,11,13-15,18,22,26-27H,5,7,20H2,(H2,21,28)/t11-,13+,14+,15+,18+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 430.42 g/mol, XLogP of -1.41, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10202960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).