(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid

C28H29BrClF2N3O3 — CID 162677991

IUPAC(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
SMILESCc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C28H29BrClF2N3O3/c1-16-24(19-14-18(29)7-10-22(19)34-27(16)35-12-4-2-3-5-13-35)28(38)33-15-17(6-11-23(36)37)25-20(31)8-9-21(32)26(25)30/h7-10,14,17H,2-6,11-13,15H2,1H3,(H,33,38)(H,36,37)/t17-/m1/s1
InChIKeyWYXUEYCHPTUSCB-QGZVFWFLSA-N
MW608.91 g/mol
LogP7.00
Rot. Bonds8

About (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid

(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid (PubChem CID 162677991) has the molecular formula C28H29BrClF2N3O3 and a molecular weight of 608.91 g/mol. Its IUPAC name is (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
PubChem CID162677991
Molecular FormulaC28H29BrClF2N3O3
Molecular Weight608.91 g/mol
Exact Mass607.10
IUPAC Name(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
SMILESCc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C28H29BrClF2N3O3/c1-16-24(19-14-18(29)7-10-22(19)34-27(16)35-12-4-2-3-5-13-35)28(38)33-15-17(6-11-23(36)37)25-20(31)8-9-21(32)26(25)30/h7-10,14,17H,2-6,11-13,15H2,1H3,(H,33,38)(H,36,37)/t17-/m1/s1
InChIKeyWYXUEYCHPTUSCB-QGZVFWFLSA-N
XLogP7.00
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.91
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
The IUPAC name of (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid (CID 162677991) is (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid.
What is the SMILES notation for (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
The canonical SMILES for (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid is Cc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@@H](CCC(=O)O)c1c(F)ccc(F)c1Cl.
What is the InChIKey of (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
The InChIKey is WYXUEYCHPTUSCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29BrClF2N3O3/c1-16-24(19-14-18(29)7-10-22(19)34-27(16)35-12-4-2-3-5-13-35)28(38)33-15-17(6-11-23(36)37)25-20(31)8-9-21(32)26(25)30/h7-10,14,17H,2-6,11-13,15H2,1H3,(H,33,38)(H,36,37)/t17-/m1/s1.
What are the key properties of (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid?
(4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid has a molecular weight of 608.91 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid is sourced from PubChem (CID 162677991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).