4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid

C26H28ClN3O4 — CID 10504954

IUPAC4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCCC(C)N(CCNC(=O)CCC(=O)O)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C26H28ClN3O4/c1-3-17(2)30(15-14-28-23(31)12-13-24(32)33)26(34)22-16-18-8-4-5-9-19(18)25(29-22)20-10-6-7-11-21(20)27/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyKRBQZMCHWJVXPJ-UHFFFAOYSA-N
MW481.98 g/mol
LogP4.78
Rot. Bonds10

About 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 10504954) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID10504954
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCCC(C)N(CCNC(=O)CCC(=O)O)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C26H28ClN3O4/c1-3-17(2)30(15-14-28-23(31)12-13-24(32)33)26(34)22-16-18-8-4-5-9-19(18)25(29-22)20-10-6-7-11-21(20)27/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyKRBQZMCHWJVXPJ-UHFFFAOYSA-N
XLogP4.78
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 10947695
1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
CID 59672249
1-(2-chlorophenyl)-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 141187748
1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336
N-butan-2-yl-1-(2-iodophenyl)-N-methylisoquinoline-3-carboxamide
CID 15294055
3-[acetyl(butan-2-yl)amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 113116139
N-[2-[acetyl(butan-2-yl)amino]ethyl]-2-(1H-indol-3-yl)acetamide
CID 113052669
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190569
1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)
CID 157370071
N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide
CID 15740682
N-butan-2-yl-2-chloro-N-[3-(naphthalen-2-ylamino)-3-oxopropyl]benzamide
CID 42699036
4-(2-chlorophenyl)-N-methyl-N-[(2R)-4-oxobutan-2-yl]quinazoline-2-carboxamide
CID 156789941

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid (CID 10504954) is 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid is CCC(C)N(CCNC(=O)CCC(=O)O)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1.
What is the InChIKey of 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is KRBQZMCHWJVXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-3-17(2)30(15-14-28-23(31)12-13-24(32)33)26(34)22-16-18-8-4-5-9-19(18)25(29-22)20-10-6-7-11-21(20)27/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 481.98 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10504954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).