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

C37H43N7O6 — CID 91663456

IUPAC5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(O)(NC(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)C2CCCC2)cc1C(=O)O
InChIInChI=1S/C37H43N7O6/c1-23-14-17-25(20-29(23)33(46)47)32(45)41-37(50,26-10-8-9-11-26)42-34(48)38-22-24-15-18-28(19-16-24)44-31(21-30(43-44)36(2,3)4)40-35(49)39-27-12-6-5-7-13-27/h5-7,12-21,26,50H,8-11,22H2,1-4H3,(H,41,45)(H,46,47)(H2,38,42,48)(H2,39,40,49)
InChIKeyOHXVAJCJWCLWPA-UHFFFAOYSA-N
MW681.79 g/mol
LogP5.89
Rot. Bonds10

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

5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid (PubChem CID 91663456) has the molecular formula C37H43N7O6 and a molecular weight of 681.79 g/mol. Its IUPAC name is 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid
PubChem CID91663456
Molecular FormulaC37H43N7O6
Molecular Weight681.79 g/mol
Exact Mass681.33
IUPAC Name5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(O)(NC(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)C2CCCC2)cc1C(=O)O
InChIInChI=1S/C37H43N7O6/c1-23-14-17-25(20-29(23)33(46)47)32(45)41-37(50,26-10-8-9-11-26)42-34(48)38-22-24-15-18-28(19-16-24)44-31(21-30(43-44)36(2,3)4)40-35(49)39-27-12-6-5-7-13-27/h5-7,12-21,26,50H,8-11,22H2,1-4H3,(H,41,45)(H,46,47)(H2,38,42,48)(H2,39,40,49)
InChIKeyOHXVAJCJWCLWPA-UHFFFAOYSA-N
XLogP5.89
TPSA186.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 55.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8a) BIRB796
CID 57339869
(7a) BIRB796
CID 57339870
(11b) BIRB796
CID 57339871
(12b) BIRB796
CID 57339872
(5b) BIRB796
CID 91663453
(10a) BIRB796
CID 91663454
(9a) BIRB796
CID 91663455
(7b) BIRB796
CID 91663457
(11a) BIRB796
CID 91663458
(12a) BIRB796
CID 91663459
5-[[3-[3-Tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]benzoyl]amino]pentanoic acid
CID 49830667
methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 122665105

Frequently Asked Questions

What is the IUPAC name of 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid (CID 91663456) is 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid is Cc1ccc(C(=O)NC(O)(NC(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)C2CCCC2)cc1C(=O)O.
What is the InChIKey of 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid?
The InChIKey is OHXVAJCJWCLWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O6/c1-23-14-17-25(20-29(23)33(46)47)32(45)41-37(50,26-10-8-9-11-26)42-34(48)38-22-24-15-18-28(19-16-24)44-31(21-30(43-44)36(2,3)4)40-35(49)39-27-12-6-5-7-13-27/h5-7,12-21,26,50H,8-11,22H2,1-4H3,(H,41,45)(H,46,47)(H2,38,42,48)(H2,39,40,49).
What are the key properties of 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid?
5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid has a molecular weight of 681.79 g/mol, XLogP of 5.89, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylamino]-cyclopentyl-hydroxymethyl]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 91663456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).