(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid

C28H22BrClF2N2O3 — CID 162679907

IUPAC(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C28H22BrClF2N2O3/c1-15-24(19-13-18(29)8-11-22(19)34-27(15)16-5-3-2-4-6-16)28(37)33-14-17(7-12-23(35)36)25-20(31)9-10-21(32)26(25)30/h2-6,8-11,13,17H,7,12,14H2,1H3,(H,33,37)(H,35,36)/t17-/m1/s1
InChIKeyYZDHMNSJTDELSQ-QGZVFWFLSA-N
MW587.85 g/mol
LogP7.28
Rot. Bonds8

About (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid

(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid (PubChem CID 162679907) has the molecular formula C28H22BrClF2N2O3 and a molecular weight of 587.85 g/mol. Its IUPAC name is (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
PubChem CID162679907
Molecular FormulaC28H22BrClF2N2O3
Molecular Weight587.85 g/mol
Exact Mass586.05
IUPAC Name(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C28H22BrClF2N2O3/c1-15-24(19-13-18(29)8-11-22(19)34-27(15)16-5-3-2-4-6-16)28(37)33-14-17(7-12-23(35)36)25-20(31)9-10-21(32)26(25)30/h2-6,8-11,13,17H,7,12,14H2,1H3,(H,33,37)(H,35,36)/t17-/m1/s1
InChIKeyYZDHMNSJTDELSQ-QGZVFWFLSA-N
XLogP7.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-chloro-3,6-difluorophenyl)pentanoic acid?
The IUPAC name of (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid (CID 162679907) is (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid.
What is the SMILES notation for (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
The canonical SMILES for (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1c(F)ccc(F)c1Cl.
What is the InChIKey of (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
The InChIKey is YZDHMNSJTDELSQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H22BrClF2N2O3/c1-15-24(19-13-18(29)8-11-22(19)34-27(15)16-5-3-2-4-6-16)28(37)33-14-17(7-12-23(35)36)25-20(31)9-10-21(32)26(25)30/h2-6,8-11,13,17H,7,12,14H2,1H3,(H,33,37)(H,35,36)/t17-/m1/s1.
What are the key properties of (4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid has a molecular weight of 587.85 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-chloro-3,6-difluorophenyl)pentanoic acid is sourced from PubChem (CID 162679907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).