3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid

C20H21Cl3N4O8 — CID 15867475

IUPAC3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](OC(=O)c2cc[n+]([O-])c(C(=O)O)c2N)[C@H](NC(=O)c2c(Cl)c(Cl)c(Cl)n2C)[C@@H](C)O1
InChIInChI=1S/C20H21Cl3N4O8/c1-7-14(25-18(28)15-11(21)12(22)17(23)26(15)2)9(6-10(33-3)34-7)35-20(31)8-4-5-27(32)16(13(8)24)19(29)30/h4-5,7,9-10,14H,6,24H2,1-3H3,(H,25,28)(H,29,30)/t7-,9-,10-,14-/m1/s1
InChIKeyZZRCSLFYMGRKDW-AKAIJSEGSA-N
MW551.77 g/mol
LogP2.00
Rot. Bonds6

About 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid

3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid (PubChem CID 15867475) has the molecular formula C20H21Cl3N4O8 and a molecular weight of 551.77 g/mol. Its IUPAC name is 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
PubChem CID15867475
Molecular FormulaC20H21Cl3N4O8
Molecular Weight551.77 g/mol
Exact Mass550.04
IUPAC Name3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESCO[C@H]1C[C@@H](OC(=O)c2cc[n+]([O-])c(C(=O)O)c2N)[C@H](NC(=O)c2c(Cl)c(Cl)c(Cl)n2C)[C@@H](C)O1
InChIInChI=1S/C20H21Cl3N4O8/c1-7-14(25-18(28)15-11(21)12(22)17(23)26(15)2)9(6-10(33-3)34-7)35-20(31)8-4-5-27(32)16(13(8)24)19(29)30/h4-5,7,9-10,14H,6,24H2,1-3H3,(H,25,28)(H,29,30)/t7-,9-,10-,14-/m1/s1
InChIKeyZZRCSLFYMGRKDW-AKAIJSEGSA-N
XLogP2.00
TPSA169.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.77
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid?
The IUPAC name of 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid (CID 15867475) is 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid is CO[C@H]1C[C@@H](OC(=O)c2cc[n+]([O-])c(C(=O)O)c2N)[C@H](NC(=O)c2c(Cl)c(Cl)c(Cl)n2C)[C@@H](C)O1.
What is the InChIKey of 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid?
The InChIKey is ZZRCSLFYMGRKDW-AKAIJSEGSA-N. The full InChI is InChI=1S/C20H21Cl3N4O8/c1-7-14(25-18(28)15-11(21)12(22)17(23)26(15)2)9(6-10(33-3)34-7)35-20(31)8-4-5-27(32)16(13(8)24)19(29)30/h4-5,7,9-10,14H,6,24H2,1-3H3,(H,25,28)(H,29,30)/t7-,9-,10-,14-/m1/s1.
What are the key properties of 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid?
3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid has a molecular weight of 551.77 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2R,3R,4R,6R)-6-methoxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-oxidopyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 15867475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).