5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid

C40H44N6O5 — CID 91663457

IUPAC5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(O)(NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)C2CCCC2)cc1C(=O)O
InChIInChI=1S/C40H44N6O5/c1-25-16-19-28(22-32(25)37(48)49)36(47)44-40(51,29-12-6-7-13-29)41-24-26-17-20-30(21-18-26)46-35(23-34(45-46)39(2,3)4)43-38(50)42-33-15-9-11-27-10-5-8-14-31(27)33/h5,8-11,14-23,29,41,51H,6-7,12-13,24H2,1-4H3,(H,44,47)(H,48,49)(H2,42,43,50)
InChIKeyUOVYEPCYSBIJSO-UHFFFAOYSA-N
MW688.83 g/mol
LogP7.33
Rot. Bonds10

About 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid

5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid (PubChem CID 91663457) has the molecular formula C40H44N6O5 and a molecular weight of 688.83 g/mol. Its IUPAC name is 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid
PubChem CID91663457
Molecular FormulaC40H44N6O5
Molecular Weight688.83 g/mol
Exact Mass688.34
IUPAC Name5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(O)(NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)C2CCCC2)cc1C(=O)O
InChIInChI=1S/C40H44N6O5/c1-25-16-19-28(22-32(25)37(48)49)36(47)44-40(51,29-12-6-7-13-29)41-24-26-17-20-30(21-18-26)46-35(23-34(45-46)39(2,3)4)43-38(50)42-33-15-9-11-27-10-5-8-14-31(27)33/h5,8-11,14-23,29,41,51H,6-7,12-13,24H2,1-4H3,(H,44,47)(H,48,49)(H2,42,43,50)
InChIKeyUOVYEPCYSBIJSO-UHFFFAOYSA-N
XLogP7.33
TPSA157.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid (CID 91663457) is 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid is Cc1ccc(C(=O)NC(O)(NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)C2CCCC2)cc1C(=O)O.
What is the InChIKey of 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid?
The InChIKey is UOVYEPCYSBIJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O5/c1-25-16-19-28(22-32(25)37(48)49)36(47)44-40(51,29-12-6-7-13-29)41-24-26-17-20-30(21-18-26)46-35(23-34(45-46)39(2,3)4)43-38(50)42-33-15-9-11-27-10-5-8-14-31(27)33/h5,8-11,14-23,29,41,51H,6-7,12-13,24H2,1-4H3,(H,44,47)(H,48,49)(H2,42,43,50).
What are the key properties of 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid?
5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid has a molecular weight of 688.83 g/mol, XLogP of 7.33, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 91663457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).