5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

C26H27BrClN3O3 — CID 142451510

IUPAC5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(NCC2CC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H27BrClN3O3/c1-15-24(20-12-18(27)9-10-22(20)31-25(15)29-13-16-6-7-16)26(34)30-14-17(8-11-23(32)33)19-4-2-3-5-21(19)28/h2-5,9-10,12,16-17H,6-8,11,13-14H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyQYMFYNPGIIBGRA-UHFFFAOYSA-N
MW544.88 g/mol
LogP6.16
Rot. Bonds10

About 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 142451510) has the molecular formula C26H27BrClN3O3 and a molecular weight of 544.88 g/mol. Its IUPAC name is 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID142451510
Molecular FormulaC26H27BrClN3O3
Molecular Weight544.88 g/mol
Exact Mass543.09
IUPAC Name5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(NCC2CC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C26H27BrClN3O3/c1-15-24(20-12-18(27)9-10-22(20)31-25(15)29-13-16-6-7-16)26(34)30-14-17(8-11-23(32)33)19-4-2-3-5-21(19)28/h2-5,9-10,12,16-17H,6-8,11,13-14H2,1H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyQYMFYNPGIIBGRA-UHFFFAOYSA-N
XLogP6.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.88
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[6-bromo-2-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451452
5-[[2-(3-azabicyclo[3.1.1]heptan-3-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451512
(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677917
(4R)-5-[[6-bromo-2-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677910
(4R)-5-[[6-bromo-3-methyl-2-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677913
(4R)-5-[[6-bromo-2-[(3S)-3-fluoropiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 162677958
5-[(6-bromo-3-methyl-2-piperazin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 172871697
5-[[6-bromo-3-methyl-2-(2-methylmorpholin-4-yl)quinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
CID 142451422
tert-butyl 5-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451541
5-[(6-bromo-3-chloro-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoic acid
CID 135357230
sodium 5-[(6-bromo-3-methyl-2-pyrrolidin-1-ylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)pentanoate
CID 142451498
1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
CID 146368280

Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 142451510) is 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(NCC2CC2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is QYMFYNPGIIBGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O3/c1-15-24(20-12-18(27)9-10-22(20)31-25(15)29-13-16-6-7-16)26(34)30-14-17(8-11-23(32)33)19-4-2-3-5-21(19)28/h2-5,9-10,12,16-17H,6-8,11,13-14H2,1H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 544.88 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-bromo-2-(cyclopropylmethylamino)-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 142451510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).