1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

C33H37N5O4 — CID 157292493

IUPAC1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3cccnc3OC)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C33H37N5O4/c1-3-4-10-29(39)38(33(32(40)41)17-6-5-7-18-33)21-23-11-13-24(14-12-23)28-20-25(26-9-8-19-34-31(26)42-2)15-16-27(28)30-35-22-36-37-30/h8-9,11-16,19-20H,3-7,10,17-18,21-22H2,1-2H3,(H,40,41)
InChIKeyBAYVHCRGCFGYFD-UHFFFAOYSA-N
MW567.69 g/mol
LogP6.90
Rot. Bonds11

About 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid

1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 157292493) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
PubChem CID157292493
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2cc(-c3cccnc3OC)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C33H37N5O4/c1-3-4-10-29(39)38(33(32(40)41)17-6-5-7-18-33)21-23-11-13-24(14-12-23)28-20-25(26-9-8-19-34-31(26)42-2)15-16-27(28)30-35-22-36-37-30/h8-9,11-16,19-20H,3-7,10,17-18,21-22H2,1-2H3,(H,40,41)
InChIKeyBAYVHCRGCFGYFD-UHFFFAOYSA-N
XLogP6.90
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid (CID 157292493) is 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is CCCCC(=O)N(Cc1ccc(-c2cc(-c3cccnc3OC)ccc2C2=NCN=N2)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BAYVHCRGCFGYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-3-4-10-29(39)38(33(32(40)41)17-6-5-7-18-33)21-23-11-13-24(14-12-23)28-20-25(26-9-8-19-34-31(26)42-2)15-16-27(28)30-35-22-36-37-30/h8-9,11-16,19-20H,3-7,10,17-18,21-22H2,1-2H3,(H,40,41).
What are the key properties of 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid?
1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 567.69 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(2-methoxy-3-pyridinyl)-2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157292493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).