6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid

C32H38N10O8 — CID 122398450

IUPAC6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(CCCn2ccnc2[N+](=O)[O-])[C@@H]2CCCC[C@H]2N(CCCn2ccnc2[N+](=O)[O-])Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C32H38N10O8/c43-29(44)25-9-3-7-23(35-25)21-39(17-5-15-37-19-13-33-31(37)41(47)48)27-11-1-2-12-28(27)40(22-24-8-4-10-26(36-24)30(45)46)18-6-16-38-20-14-34-32(38)42(49)50/h3-4,7-10,13-14,19-20,27-28H,1-2,5-6,11-12,15-18,21-22H2,(H,43,44)(H,45,46)/t27-,28-/m1/s1
InChIKeyGCYKBIIIDXCLBV-VSGBNLITSA-N
MW690.72 g/mol
LogP3.88
Rot. Bonds18

About 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 122398450) has the molecular formula C32H38N10O8 and a molecular weight of 690.72 g/mol. Its IUPAC name is 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID122398450
Molecular FormulaC32H38N10O8
Molecular Weight690.72 g/mol
Exact Mass690.29
IUPAC Name6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(CCCn2ccnc2[N+](=O)[O-])[C@@H]2CCCC[C@H]2N(CCCn2ccnc2[N+](=O)[O-])Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C32H38N10O8/c43-29(44)25-9-3-7-23(35-25)21-39(17-5-15-37-19-13-33-31(37)41(47)48)27-11-1-2-12-28(27)40(22-24-8-4-10-26(36-24)30(45)46)18-6-16-38-20-14-34-32(38)42(49)50/h3-4,7-10,13-14,19-20,27-28H,1-2,5-6,11-12,15-18,21-22H2,(H,43,44)(H,45,46)/t27-,28-/m1/s1
InChIKeyGCYKBIIIDXCLBV-VSGBNLITSA-N
XLogP3.88
TPSA228.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.72
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid (CID 122398450) is 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN(CCCn2ccnc2[N+](=O)[O-])[C@@H]2CCCC[C@H]2N(CCCn2ccnc2[N+](=O)[O-])Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is GCYKBIIIDXCLBV-VSGBNLITSA-N. The full InChI is InChI=1S/C32H38N10O8/c43-29(44)25-9-3-7-23(35-25)21-39(17-5-15-37-19-13-33-31(37)41(47)48)27-11-1-2-12-28(27)40(22-24-8-4-10-26(36-24)30(45)46)18-6-16-38-20-14-34-32(38)42(49)50/h3-4,7-10,13-14,19-20,27-28H,1-2,5-6,11-12,15-18,21-22H2,(H,43,44)(H,45,46)/t27-,28-/m1/s1.
What are the key properties of 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid?
6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 690.72 g/mol, XLogP of 3.88, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122398450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).