3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid

C22H25N3O4 — CID 119219361

IUPAC3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1(NC(=O)NCc2ccccc2)CCCC1
InChIInChI=1S/C22H25N3O4/c1-15-9-10-17(19(26)27)13-18(15)24-20(28)22(11-5-6-12-22)25-21(29)23-14-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,24,28)(H,26,27)(H2,23,25,29)
InChIKeyYMIZYPIZHPBWQX-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.44
Rot. Bonds6

About 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid

3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid (PubChem CID 119219361) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid
PubChem CID119219361
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1(NC(=O)NCc2ccccc2)CCCC1
InChIInChI=1S/C22H25N3O4/c1-15-9-10-17(19(26)27)13-18(15)24-20(28)22(11-5-6-12-22)25-21(29)23-14-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,24,28)(H,26,27)(H2,23,25,29)
InChIKeyYMIZYPIZHPBWQX-UHFFFAOYSA-N
XLogP3.44
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetamido-4-methylphenyl)-1-(benzylcarbamoylamino)cyclopentane-1-carboxamide
CID 55972370
1-(benzylcarbamoylamino)-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide
CID 33330452
1-(benzylcarbamoylamino)-N-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 36704616
4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid
CID 971503
1-(benzylcarbamoylamino)-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
CID 7441648
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-methyl-3-[[1-(methylcarbamoyl)cyclohexyl]carbamoylamino]benzamide
CID 118760974
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153
(2R)-2-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylpentanoic acid
CID 119364123
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid (CID 119219361) is 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C1(NC(=O)NCc2ccccc2)CCCC1.
What is the InChIKey of 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid?
The InChIKey is YMIZYPIZHPBWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-9-10-17(19(26)27)13-18(15)24-20(28)22(11-5-6-12-22)25-21(29)23-14-16-7-3-2-4-8-16/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,24,28)(H,26,27)(H2,23,25,29).
What are the key properties of 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid?
3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 119219361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).