2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid

C29H33N5O4 — CID 130409343

IUPAC2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3ccc(C#N)nc3)c2)c(C(=O)O)c1
InChIInChI=1S/C29H33N5O4/c1-18(2)16-34(17-19(3)4)27-11-6-20(24-10-9-23(38-5)13-25(24)28(35)36)12-26(27)33-29(37)32-22-8-7-21(14-30)31-15-22/h6-13,15,18-19H,16-17H2,1-5H3,(H,35,36)(H2,32,33,37)
InChIKeyRKLCJCKJPPTNMX-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.09
Rot. Bonds10

About 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid

2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid (PubChem CID 130409343) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid
PubChem CID130409343
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid
SMILESCOc1ccc(-c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3ccc(C#N)nc3)c2)c(C(=O)O)c1
InChIInChI=1S/C29H33N5O4/c1-18(2)16-34(17-19(3)4)27-11-6-20(24-10-9-23(38-5)13-25(24)28(35)36)12-26(27)33-29(37)32-22-8-7-21(14-30)31-15-22/h6-13,15,18-19H,16-17H2,1-5H3,(H,35,36)(H2,32,33,37)
InChIKeyRKLCJCKJPPTNMX-UHFFFAOYSA-N
XLogP6.09
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid
CID 157274294
3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
CID 90458502
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyano-3-pyridinyl)urea
CID 10336896
bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane
CID 159032520
5-methoxy-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423926
5-methoxy-2-[3-(2-methylpropyl)phenyl]benzoic acid
CID 116545184
2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
CID 144715869
(3R)-5-[(6-cyano-3-pyridinyl)amino]-3-methyl-5-oxopentanoic acid
CID 129392453
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
4-[(6-cyano-3-pyridinyl)amino]pentanoic acid
CID 115487300
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea
CID 11546978

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid (CID 130409343) is 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid is COc1ccc(-c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3ccc(C#N)nc3)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid?
The InChIKey is RKLCJCKJPPTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-18(2)16-34(17-19(3)4)27-11-6-20(24-10-9-23(38-5)13-25(24)28(35)36)12-26(27)33-29(37)32-22-8-7-21(14-30)31-15-22/h6-13,15,18-19H,16-17H2,1-5H3,(H,35,36)(H2,32,33,37).
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid?
2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid has a molecular weight of 515.61 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 130409343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).