(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid

C29H25BrF2N2O4 — CID 162679911

IUPAC(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C29H25BrF2N2O4/c1-17-26(22-15-20(30)12-13-23(22)34-27(17)18-7-3-2-4-8-18)28(37)33-16-19(11-14-25(35)36)21-9-5-6-10-24(21)38-29(31)32/h2-10,12-13,15,19,29H,11,14,16H2,1H3,(H,33,37)(H,35,36)/t19-/m1/s1
InChIKeyUNMCQTKROBIVBU-LJQANCHMSA-N
MW583.43 g/mol
LogP6.95
Rot. Bonds10

About (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid

(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid (PubChem CID 162679911) has the molecular formula C29H25BrF2N2O4 and a molecular weight of 583.43 g/mol. Its IUPAC name is (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid
PubChem CID162679911
Molecular FormulaC29H25BrF2N2O4
Molecular Weight583.43 g/mol
Exact Mass582.10
IUPAC Name(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1ccccc1OC(F)F
InChIInChI=1S/C29H25BrF2N2O4/c1-17-26(22-15-20(30)12-13-23(22)34-27(17)18-7-3-2-4-8-18)28(37)33-16-19(11-14-25(35)36)21-9-5-6-10-24(21)38-29(31)32/h2-10,12-13,15,19,29H,11,14,16H2,1H3,(H,33,37)(H,35,36)/t19-/m1/s1
InChIKeyUNMCQTKROBIVBU-LJQANCHMSA-N
XLogP6.95
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid?
The IUPAC name of (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid (CID 162679911) is (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid.
What is the SMILES notation for (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid?
The canonical SMILES for (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1ccccc1OC(F)F.
What is the InChIKey of (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid?
The InChIKey is UNMCQTKROBIVBU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H25BrF2N2O4/c1-17-26(22-15-20(30)12-13-23(22)34-27(17)18-7-3-2-4-8-18)28(37)33-16-19(11-14-25(35)36)21-9-5-6-10-24(21)38-29(31)32/h2-10,12-13,15,19,29H,11,14,16H2,1H3,(H,33,37)(H,35,36)/t19-/m1/s1.
What are the key properties of (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid?
(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid has a molecular weight of 583.43 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-[2-(difluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 162679911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).