2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid

C28H38N2O3 — CID 158975465

IUPAC2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid
SMILESCc1ccc(CC(=O)Nc2cc(C3(CC(=O)O)CC3)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C28H38N2O3/c1-19(2)17-30(18-20(3)4)25-11-10-23(28(12-13-28)16-27(32)33)15-24(25)29-26(31)14-22-8-6-21(5)7-9-22/h6-11,15,19-20H,12-14,16-18H2,1-5H3,(H,29,31)(H,32,33)
InChIKeyJOILDVMQYXGRLB-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.80
Rot. Bonds11

About 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid

2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid (PubChem CID 158975465) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid
PubChem CID158975465
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid
SMILESCc1ccc(CC(=O)Nc2cc(C3(CC(=O)O)CC3)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C28H38N2O3/c1-19(2)17-30(18-20(3)4)25-11-10-23(28(12-13-28)16-27(32)33)15-24(25)29-26(31)14-22-8-6-21(5)7-9-22/h6-11,15,19-20H,12-14,16-18H2,1-5H3,(H,29,31)(H,32,33)
InChIKeyJOILDVMQYXGRLB-UHFFFAOYSA-N
XLogP5.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid with MolForge

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Related Compounds

N-[2-[bis(2-methylpropyl)amino]-5-[2-(hydroxymethyl)cyclopropyl]phenyl]-2-(4-methylphenyl)acetamide
CID 134447892
1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 157085316
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676114
4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
CID 161057927
N-[3-[2-[bis(2-methylpropyl)amino]phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 174963232
N-[2-[bis(2-methylpropyl)amino]-5-bromo-3-fluorophenyl]-2-(4-methylphenyl)acetamide
CID 157118961
2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
CID 142383536
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
ethane;2-[1-(3-methylphenyl)cyclopropyl]acetic acid
CID 170751280
2-[1-(4-bromo-3-methylphenyl)cyclopropyl]acetic acid
CID 84808527

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid (CID 158975465) is 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid is Cc1ccc(CC(=O)Nc2cc(C3(CC(=O)O)CC3)ccc2N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid?
The InChIKey is JOILDVMQYXGRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-19(2)17-30(18-20(3)4)25-11-10-23(28(12-13-28)16-27(32)33)15-24(25)29-26(31)14-22-8-6-21(5)7-9-22/h6-11,15,19-20H,12-14,16-18H2,1-5H3,(H,29,31)(H,32,33).
What are the key properties of 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid?
2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid has a molecular weight of 450.62 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 158975465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).