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

C27H26N2O5 — CID 24768268

IUPACtrans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-34-22-15-13-21(14-16-22)29-27(33)28-20-11-9-18(10-12-20)17-5-7-19(8-6-17)25(30)23-3-2-4-24(23)26(31)32/h5-16,23-24H,2-4H2,1H3,(H,31,32)(H2,28,29,33)/t23-,24-/m1/s1
InChIKeyHVDSJEQDFIMMAI-DNQXCXABSA-N
MW458.51 g/mol
LogP5.69
Rot. Bonds7

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

trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 24768268) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
PubChem CID24768268
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Nametrans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-34-22-15-13-21(14-16-22)29-27(33)28-20-11-9-18(10-12-20)17-5-7-19(8-6-17)25(30)23-3-2-4-24(23)26(31)32/h5-16,23-24H,2-4H2,1H3,(H,31,32)(H2,28,29,33)/t23-,24-/m1/s1
InChIKeyHVDSJEQDFIMMAI-DNQXCXABSA-N
XLogP5.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R)-2-[(4-{4-[(2H-1,3-benzodioxol-5-ylcarbamoyl)amino]phenyl}phenyl)carbonyl]cyclopentane-1-carboxylic acid
CID 24768271
4-[[(4-Methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester
CID 970268
2'-[(4-Methoxyphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 951257
3-(4-((1-(4-Cyclohexylphenyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100316
3-(4-((1-(4-Isopropylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100332
3-{4-[1-(4-Tert-butylphenyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoylamino}propionic acid
CID 16100334
trans-(1R,2R)-2-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]benzoyl]cyclopentane-1-carboxylic acid
CID 66678194
2-[2-Ethyl-6-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061220
2-[6-[4-[(3-Methoxyphenyl)carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061587
N-(4-methoxyphenyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 985246
2-{2-[N-(4-ethoxyphenyl)carbamoyl]phenyl}benzoic acid
CID 1101206
N-(4-{1-[(4-methoxyphenyl)carbamoyl]cyclopentyl}phenyl)-4-methylbenzamide
CID 2215404

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 24768268) is trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is COc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)[C@@H]4CCC[C@H]4C(=O)O)cc3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is HVDSJEQDFIMMAI-DNQXCXABSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-34-22-15-13-21(14-16-22)29-27(33)28-20-11-9-18(10-12-20)17-5-7-19(8-6-17)25(30)23-3-2-4-24(23)26(31)32/h5-16,23-24H,2-4H2,1H3,(H,31,32)(H2,28,29,33)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 458.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24768268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).