2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid

C31H39N5O3 — CID 123589287

IUPAC2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2C(C(=O)O)C2C2CCC2)cc1NC(=O)Nc1ccc2nccnc2c1
InChIInChI=1S/C31H39N5O3/c1-18(2)16-36(17-19(3)4)26-11-8-21(28-27(20-6-5-7-20)29(28)30(37)38)14-25(26)35-31(39)34-22-9-10-23-24(15-22)33-13-12-32-23/h8-15,18-20,27-29H,5-7,16-17H2,1-4H3,(H,37,38)(H2,34,35,39)
InChIKeyDLIVYGHGUWVNNI-UHFFFAOYSA-N
MW529.69 g/mol
LogP6.61
Rot. Bonds10

About 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid

2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid (PubChem CID 123589287) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid
PubChem CID123589287
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C2C(C(=O)O)C2C2CCC2)cc1NC(=O)Nc1ccc2nccnc2c1
InChIInChI=1S/C31H39N5O3/c1-18(2)16-36(17-19(3)4)26-11-8-21(28-27(20-6-5-7-20)29(28)30(37)38)14-25(26)35-31(39)34-22-9-10-23-24(15-22)33-13-12-32-23/h8-15,18-20,27-29H,5-7,16-17H2,1-4H3,(H,37,38)(H2,34,35,39)
InChIKeyDLIVYGHGUWVNNI-UHFFFAOYSA-N
XLogP6.61
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
CID 144715869
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(4-fluorophenyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 85472266
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676093
(2S)-2-amino-4-methyl-N-quinoxalin-6-ylpentanamide
CID 61179769
2-(quinoxalin-6-ylcarbamoylamino)propanoic acid
CID 4974593
2-chloro-N-quinoxalin-6-ylpropanamide
CID 60933766
N-(4-methylpentan-2-yl)quinoxalin-6-amine
CID 54863402
methyl 4-(quinoxalin-6-ylcarbamoylamino)benzoate
CID 3934673
3-[4-[bis(2-methylpropyl)amino]-3-[(3-cyclopropyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]butanoic acid
CID 90458702
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid (CID 123589287) is 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid is CC(C)CN(CC(C)C)c1ccc(C2C(C(=O)O)C2C2CCC2)cc1NC(=O)Nc1ccc2nccnc2c1.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid?
The InChIKey is DLIVYGHGUWVNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-18(2)16-36(17-19(3)4)26-11-8-21(28-27(20-6-5-7-20)29(28)30(37)38)14-25(26)35-31(39)34-22-9-10-23-24(15-22)33-13-12-32-23/h8-15,18-20,27-29H,5-7,16-17H2,1-4H3,(H,37,38)(H2,34,35,39).
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid?
2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid has a molecular weight of 529.69 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-3-cyclobutylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 123589287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).