trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C28H27N3O5 — CID 24768267

IUPACtrans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C28H27N3O5/c1-29-26(33)20-4-2-5-22(16-20)31-28(36)30-21-14-12-18(13-15-21)17-8-10-19(11-9-17)25(32)23-6-3-7-24(23)27(34)35/h2,4-5,8-16,23-24H,3,6-7H2,1H3,(H,29,33)(H,34,35)(H2,30,31,36)/t23-,24-/m1/s1
InChIKeyFNAJRLWEZUMJRJ-DNQXCXABSA-N
MW485.54 g/mol
LogP5.04
Rot. Bonds7

About trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 24768267) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID24768267
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Nametrans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)c1
InChIInChI=1S/C28H27N3O5/c1-29-26(33)20-4-2-5-22(16-20)31-28(36)30-21-14-12-18(13-15-21)17-8-10-19(11-9-17)25(32)23-6-3-7-24(23)27(34)35/h2,4-5,8-16,23-24H,3,6-7H2,1H3,(H,29,33)(H,34,35)(H2,30,31,36)/t23-,24-/m1/s1
InChIKeyFNAJRLWEZUMJRJ-DNQXCXABSA-N
XLogP5.04
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

(1R,2R)-2-((4'-(((Phenylamino)carbonyl)amino)(1,1'-biphenyl)-4-yl)carbonyl)cyclopentanecarboxylic acid
CID 24768261
(3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10458468
(3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647506
(3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647674
3-(4-{2-Oxo-3-[4-(3-o-tolyl-ureido)phenyl]-2H-pyridin-1-ylmethyl}phenyl)-propionic acid
CID 9848051
(3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10255237
(1R,2R)-2-({4-[4-({[2-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768262
(1R,2R)-2-({4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768263
(1R,2R)-2-{[4-(4-{[(3-fluorophenyl)carbamoyl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 24768264
(1R,2R)-2-{[4-(4-{[(3-chlorophenyl)carbamoyl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 24768265
(1R,2R)-2-({4-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768266
(1R,2R)-2-{[4-(4-{[(4-cyanophenyl)carbamoyl]amino}phenyl)phenyl]carbonyl}cyclopentane-1-carboxylic acid
CID 24768269

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 24768267) is trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is CNC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)c1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is FNAJRLWEZUMJRJ-DNQXCXABSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-29-26(33)20-4-2-5-22(16-20)31-28(36)30-21-14-12-18(13-15-21)17-8-10-19(11-9-17)25(32)23-6-3-7-24(23)27(34)35/h2,4-5,8-16,23-24H,3,6-7H2,1H3,(H,29,33)(H,34,35)(H2,30,31,36)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[[3-(methylcarbamoyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24768267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).