4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid

C34H37N5O5 — CID 54760143

IUPAC4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CC(NCCO)C2)cc1
InChIInChI=1S/C34H37N5O5/c40-18-17-35-26-20-34(21-26,33(44)36-25-14-11-23(12-15-25)32(42)43)37-31(41)24-13-16-28-29(19-24)38-39(27-9-5-2-6-10-27)30(28)22-7-3-1-4-8-22/h2,5-6,9-16,19,22,26,35,40H,1,3-4,7-8,17-18,20-21H2,(H,36,44)(H,37,41)(H,42,43)
InChIKeyRZBXGYZMFJJYHE-UHFFFAOYSA-N
MW595.70 g/mol
LogP4.62
Rot. Bonds10

About 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid

4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid (PubChem CID 54760143) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid
PubChem CID54760143
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CC(NCCO)C2)cc1
InChIInChI=1S/C34H37N5O5/c40-18-17-35-26-20-34(21-26,33(44)36-25-14-11-23(12-15-25)32(42)43)37-31(41)24-13-16-28-29(19-24)38-39(27-9-5-2-6-10-27)30(28)22-7-3-1-4-8-22/h2,5-6,9-16,19,22,26,35,40H,1,3-4,7-8,17-18,20-21H2,(H,36,44)(H,37,41)(H,42,43)
InChIKeyRZBXGYZMFJJYHE-UHFFFAOYSA-N
XLogP4.62
TPSA145.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid (CID 54760143) is 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)n(-c5ccccc5)nc4c3)CC(NCCO)C2)cc1.
What is the InChIKey of 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid?
The InChIKey is RZBXGYZMFJJYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O5/c40-18-17-35-26-20-34(21-26,33(44)36-25-14-11-23(12-15-25)32(42)43)37-31(41)24-13-16-28-29(19-24)38-39(27-9-5-2-6-10-27)30(28)22-7-3-1-4-8-22/h2,5-6,9-16,19,22,26,35,40H,1,3-4,7-8,17-18,20-21H2,(H,36,44)(H,37,41)(H,42,43).
What are the key properties of 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid?
4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid has a molecular weight of 595.70 g/mol, XLogP of 4.62, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-cyclohexyl-2-phenylindazole-6-carbonyl)amino]-3-(2-hydroxyethylamino)cyclobutanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 54760143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).