(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

C28H31BrClN3O3 — CID 162677917

IUPAC(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C28H31BrClN3O3/c1-18-26(28(36)31-17-19(10-13-25(34)35)21-8-4-5-9-23(21)30)22-16-20(29)11-12-24(22)32-27(18)33-14-6-2-3-7-15-33/h4-5,8-9,11-12,16,19H,2-3,6-7,10,13-15,17H2,1H3,(H,31,36)(H,34,35)/t19-/m0/s1
InChIKeySMCHMYOBOYNGOM-IBGZPJMESA-N
MW572.93 g/mol
LogP6.72
Rot. Bonds8

About (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid

(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (PubChem CID 162677917) has the molecular formula C28H31BrClN3O3 and a molecular weight of 572.93 g/mol. Its IUPAC name is (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
PubChem CID162677917
Molecular FormulaC28H31BrClN3O3
Molecular Weight572.93 g/mol
Exact Mass571.12
IUPAC Name(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid
SMILESCc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C28H31BrClN3O3/c1-18-26(28(36)31-17-19(10-13-25(34)35)21-8-4-5-9-23(21)30)22-16-20(29)11-12-24(22)32-27(18)33-14-6-2-3-7-15-33/h4-5,8-9,11-12,16,19H,2-3,6-7,10,13-15,17H2,1H3,(H,31,36)(H,34,35)/t19-/m0/s1
InChIKeySMCHMYOBOYNGOM-IBGZPJMESA-N
XLogP6.72
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.93
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The IUPAC name of (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid (CID 162677917) is (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid.
What is the SMILES notation for (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The canonical SMILES for (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is Cc1c(N2CCCCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
The InChIKey is SMCHMYOBOYNGOM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31BrClN3O3/c1-18-26(28(36)31-17-19(10-13-25(34)35)21-8-4-5-9-23(21)30)22-16-20(29)11-12-24(22)32-27(18)33-14-6-2-3-7-15-33/h4-5,8-9,11-12,16,19H,2-3,6-7,10,13-15,17H2,1H3,(H,31,36)(H,34,35)/t19-/m0/s1.
What are the key properties of (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid?
(4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid has a molecular weight of 572.93 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[2-(azepan-1-yl)-6-bromo-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoic acid is sourced from PubChem (CID 162677917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).