5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid

C27H28N2O5 — CID 70162833

IUPAC5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2ccn(-c3ccccc3CC3CCCCCC3)c2)cc(C(=O)O)c1
InChIInChI=1S/C27H28N2O5/c30-25(28-23-15-21(26(31)32)14-22(16-23)27(33)34)20-11-12-29(17-20)24-10-6-5-9-19(24)13-18-7-3-1-2-4-8-18/h5-6,9-12,14-18H,1-4,7-8,13H2,(H,28,30)(H,31,32)(H,33,34)
InChIKeyOKTBDINTCPNPGK-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.64
Rot. Bonds7

About 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid

5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 70162833) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID70162833
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2ccn(-c3ccccc3CC3CCCCCC3)c2)cc(C(=O)O)c1
InChIInChI=1S/C27H28N2O5/c30-25(28-23-15-21(26(31)32)14-22(16-23)27(33)34)20-11-12-29(17-20)24-10-6-5-9-19(24)13-18-7-3-1-2-4-8-18/h5-6,9-12,14-18H,1-4,7-8,13H2,(H,28,30)(H,31,32)(H,33,34)
InChIKeyOKTBDINTCPNPGK-UHFFFAOYSA-N
XLogP5.64
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(cycloheptylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 11518254
1-[2-(aminomethyl)phenyl]pyrrole-3-carboxylic acid
CID 174701224
5-[[5-(2-cycloheptylethyl)-2-phenyl-1H-imidazole-4-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 18405334
5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 110451899
4-(cyclohexylmethyl)-N-(2-tritiophenyl)benzamide
CID 58930422
4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
CID 174566304
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
N-[1-(2-cyclohexylethyl)piperidin-4-yl]benzamide
CID 21413269
5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 1369682
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
N-[2-(cyclopropylmethyl)phenyl]benzamide
CID 91703615
N-[3-[(2-cyclopentylacetyl)amino]phenyl]benzamide
CID 54786112

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid (CID 70162833) is 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2ccn(-c3ccccc3CC3CCCCCC3)c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is OKTBDINTCPNPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c30-25(28-23-15-21(26(31)32)14-22(16-23)27(33)34)20-11-12-29(17-20)24-10-6-5-9-19(24)13-18-7-3-1-2-4-8-18/h5-6,9-12,14-18H,1-4,7-8,13H2,(H,28,30)(H,31,32)(H,33,34).
What are the key properties of 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid?
5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(cycloheptylmethyl)phenyl]pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 70162833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).