5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid

C32H36N6O5 — CID 91663455

IUPAC5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(C)(O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C32H36N6O5/c1-20-11-14-22(17-25(20)29(40)41)28(39)36-32(5,43)33-19-21-12-15-24(16-13-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18,33,43H,19H2,1-5H3,(H,36,39)(H,40,41)(H2,34,35,42)
InChIKeyJNVMKJAQVGLNNU-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.01
Rot. Bonds9

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

5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid (PubChem CID 91663455) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid
PubChem CID91663455
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Name5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(C)(O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C32H36N6O5/c1-20-11-14-22(17-25(20)29(40)41)28(39)36-32(5,43)33-19-21-12-15-24(16-13-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18,33,43H,19H2,1-5H3,(H,36,39)(H,40,41)(H2,34,35,42)
InChIKeyJNVMKJAQVGLNNU-UHFFFAOYSA-N
XLogP5.01
TPSA157.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid (CID 91663455) is 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid is Cc1ccc(C(=O)NC(C)(O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid?
The InChIKey is JNVMKJAQVGLNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-20-11-14-22(17-25(20)29(40)41)28(39)36-32(5,43)33-19-21-12-15-24(16-13-21)38-27(18-26(37-38)31(2,3)4)35-30(42)34-23-9-7-6-8-10-23/h6-18,33,43H,19H2,1-5H3,(H,36,39)(H,40,41)(H2,34,35,42).
What are the key properties of 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid?
5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid has a molecular weight of 584.68 g/mol, XLogP of 5.01, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylamino]-1-hydroxyethyl]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 91663455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).