3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate

C52H47N9O20 — CID 170602363

IUPAC3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCCn5c([N+](=O)[O-])cnc5C)cc(=O)c34)OC(=O)c3cc(N)ccc3O)cccc2o1.Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C42H35N7O17.C10H12N2O3/c1-22-44-18-36(48(56)57)46(22)11-13-60-41(54)34-16-28(51)38-30(5-3-7-32(38)65-34)62-20-25(64-40(53)26-15-24(43)9-10-27(26)50)21-63-31-6-4-8-33-39(31)29(52)17-35(66-33)42(55)61-14-12-47-23(2)45-19-37(47)49(58)59;11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h3-10,15-19,25,50H,11-14,20-21,43H2,1-2H3;1-4H,5-6,11H2,(H,12,15)(H,13,14)
InChIKeyRAKITBRYKUYNGE-UHFFFAOYSA-N
MW1117.99 g/mol
LogP4.88
Rot. Bonds22

About 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate

3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate (PubChem CID 170602363) has the molecular formula C52H47N9O20 and a molecular weight of 1117.99 g/mol. Its IUPAC name is 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
PubChem CID170602363
Molecular FormulaC52H47N9O20
Molecular Weight1117.99 g/mol
Exact Mass1117.29
IUPAC Name3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCCn5c([N+](=O)[O-])cnc5C)cc(=O)c34)OC(=O)c3cc(N)ccc3O)cccc2o1.Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C42H35N7O17.C10H12N2O3/c1-22-44-18-36(48(56)57)46(22)11-13-60-41(54)34-16-28(51)38-30(5-3-7-32(38)65-34)62-20-25(64-40(53)26-15-24(43)9-10-27(26)50)21-63-31-6-4-8-33-39(31)29(52)17-35(66-33)42(55)61-14-12-47-23(2)45-19-37(47)49(58)59;11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h3-10,15-19,25,50H,11-14,20-21,43H2,1-2H3;1-4H,5-6,11H2,(H,12,15)(H,13,14)
InChIKeyRAKITBRYKUYNGE-UHFFFAOYSA-N
XLogP4.88
TPSA418.37 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.99
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate (CID 170602363) is 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCCn5c([N+](=O)[O-])cnc5C)cc(=O)c34)OC(=O)c3cc(N)ccc3O)cccc2o1.Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate?
The InChIKey is RAKITBRYKUYNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N7O17.C10H12N2O3/c1-22-44-18-36(48(56)57)46(22)11-13-60-41(54)34-16-28(51)38-30(5-3-7-32(38)65-34)62-20-25(64-40(53)26-15-24(43)9-10-27(26)50)21-63-31-6-4-8-33-39(31)29(52)17-35(66-33)42(55)61-14-12-47-23(2)45-19-37(47)49(58)59;11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h3-10,15-19,25,50H,11-14,20-21,43H2,1-2H3;1-4H,5-6,11H2,(H,12,15)(H,13,14).
What are the key properties of 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate?
3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate has a molecular weight of 1117.99 g/mol, XLogP of 4.88, 22 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminobenzoyl)amino]propanoic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxycarbonyl]-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 170602363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).