cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H24N2O4 — CID 24768273

IUPACcis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23+/m1/s1
InChIKeyBOZRFEQDOFSZBV-PKTZIBPZSA-N
MW428.49 g/mol
LogP5.68
Rot. Bonds6

About cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 24768273) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID24768273
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Namecis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23+/m1/s1
InChIKeyBOZRFEQDOFSZBV-PKTZIBPZSA-N
XLogP5.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
(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
(1R,2R)-2-({4-[4-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768270
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
(3R)-3-{4-[2-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]phenyl}butanoic acid
CID 23647523

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 24768273) is cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is BOZRFEQDOFSZBV-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24768273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).