[4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate

C25H32N4O9 — CID 175625631

IUPAC[4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate
SMILESCCCC(=O)Nc1cc(COC(=O)n2cncn2)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](C)[C@H]1C
InChIInChI=1S/C25H32N4O9/c1-6-7-20(31)28-18-10-17(11-35-25(33)29-13-26-12-27-29)8-9-19(18)37-24-15(3)14(2)21(36-16(4)30)22(38-24)23(32)34-5/h8-10,12-15,21-22,24H,6-7,11H2,1-5H3,(H,28,31)/t14-,15-,21+,22+,24-/m1/s1
InChIKeyHUAMQQLRRJVILQ-MRSCZXMFSA-N
MW532.55 g/mol
LogP2.68
Rot. Bonds9

About [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate

[4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate (PubChem CID 175625631) has the molecular formula C25H32N4O9 and a molecular weight of 532.55 g/mol. Its IUPAC name is [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate
PubChem CID175625631
Molecular FormulaC25H32N4O9
Molecular Weight532.55 g/mol
Exact Mass532.22
IUPAC Name[4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate
SMILESCCCC(=O)Nc1cc(COC(=O)n2cncn2)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](C)[C@H]1C
InChIInChI=1S/C25H32N4O9/c1-6-7-20(31)28-18-10-17(11-35-25(33)29-13-26-12-27-29)8-9-19(18)37-24-15(3)14(2)21(36-16(4)30)22(38-24)23(32)34-5/h8-10,12-15,21-22,24H,6-7,11H2,1-5H3,(H,28,31)/t14-,15-,21+,22+,24-/m1/s1
InChIKeyHUAMQQLRRJVILQ-MRSCZXMFSA-N
XLogP2.68
TPSA157.17 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate?
The IUPAC name of [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate (CID 175625631) is [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate.
What is the SMILES notation for [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate?
The canonical SMILES for [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate is CCCC(=O)Nc1cc(COC(=O)n2cncn2)ccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](C)[C@H]1C.
What is the InChIKey of [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate?
The InChIKey is HUAMQQLRRJVILQ-MRSCZXMFSA-N. The full InChI is InChI=1S/C25H32N4O9/c1-6-7-20(31)28-18-10-17(11-35-25(33)29-13-26-12-27-29)8-9-19(18)37-24-15(3)14(2)21(36-16(4)30)22(38-24)23(32)34-5/h8-10,12-15,21-22,24H,6-7,11H2,1-5H3,(H,28,31)/t14-,15-,21+,22+,24-/m1/s1.
What are the key properties of [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate?
[4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate has a molecular weight of 532.55 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 175625631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).