3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid

C27H30N4O3 — CID 134852049

IUPAC3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(C2CCN(Cc3ccc(CCC(=O)O)cc3)N2)cc1
InChIInChI=1S/C27H30N4O3/c1-19-4-2-3-5-24(19)29-27(34)28-23-13-11-22(12-14-23)25-16-17-31(30-25)18-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,25,30H,10,15-18H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeyRMESXBOHSYQEAQ-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.11
Rot. Bonds8

About 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid

3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 134852049) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid
PubChem CID134852049
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(C2CCN(Cc3ccc(CCC(=O)O)cc3)N2)cc1
InChIInChI=1S/C27H30N4O3/c1-19-4-2-3-5-24(19)29-27(34)28-23-13-11-22(12-14-23)25-16-17-31(30-25)18-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,25,30H,10,15-18H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeyRMESXBOHSYQEAQ-UHFFFAOYSA-N
XLogP5.11
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
CID 10479888
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 75482470
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 18313814
4-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]butanoic acid;4-[4-[(2-methylphenyl)carbamoylamino]phenyl]butanoic acid
CID 91490527
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 176980922
2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid
CID 10073936
3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propanoic acid
CID 83017333
2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid
CID 20737923
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid
CID 54424968
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid (CID 134852049) is 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(C2CCN(Cc3ccc(CCC(=O)O)cc3)N2)cc1.
What is the InChIKey of 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is RMESXBOHSYQEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-4-2-3-5-24(19)29-27(34)28-23-13-11-22(12-14-23)25-16-17-31(30-25)18-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,25,30H,10,15-18H2,1H3,(H,32,33)(H2,28,29,34).
What are the key properties of 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid?
3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazolidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 134852049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).