2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid

C32H39ClN6O8 — CID 130218024

IUPAC2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid
SMILESCCN(C(=O)c1c(OCOC(=O)N2CCN(C(=O)NCCCCC(N)C(=O)O)CC2)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C32H39ClN6O8/c1-3-39(21-10-5-4-6-11-21)29(41)26-27(25-22(33)12-9-14-24(25)36(2)28(26)40)46-20-47-32(45)38-18-16-37(17-19-38)31(44)35-15-8-7-13-23(34)30(42)43/h4-6,9-12,14,23H,3,7-8,13,15-20,34H2,1-2H3,(H,35,44)(H,42,43)
InChIKeyKCXWGQCVQQXHRA-UHFFFAOYSA-N
MW671.15 g/mol
LogP3.24
Rot. Bonds12

About 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid

2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid (PubChem CID 130218024) has the molecular formula C32H39ClN6O8 and a molecular weight of 671.15 g/mol. Its IUPAC name is 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid
PubChem CID130218024
Molecular FormulaC32H39ClN6O8
Molecular Weight671.15 g/mol
Exact Mass670.25
IUPAC Name2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid
SMILESCCN(C(=O)c1c(OCOC(=O)N2CCN(C(=O)NCCCCC(N)C(=O)O)CC2)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C32H39ClN6O8/c1-3-39(21-10-5-4-6-11-21)29(41)26-27(25-22(33)12-9-14-24(25)36(2)28(26)40)46-20-47-32(45)38-18-16-37(17-19-38)31(44)35-15-8-7-13-23(34)30(42)43/h4-6,9-12,14,23H,3,7-8,13,15-20,34H2,1-2H3,(H,35,44)(H,42,43)
InChIKeyKCXWGQCVQQXHRA-UHFFFAOYSA-N
XLogP3.24
TPSA176.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.15
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate
CID 130218197
5-chloro-N-ethyl-4-(3-hydroxypropoxy)-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 130205800
5-chloro-N-ethyl-1-methyl-4-[2-[2-(methylamino)ethylamino]-2-oxoethoxy]-2-oxo-N-phenylquinoline-3-carboxamide
CID 130218182
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] (2S)-2-amino-3-methylbutanoate
CID 130218265
5-chloro-N-ethyl-4-[[hydroxy(morpholin-4-yl)methoxy]methoxy]-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 145349724
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] 5-morpholin-4-ylpentanoate
CID 130218243
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 130217993
sodium bis(5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide)
CID 159773761
sodium 5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-olate
CID 23697158
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutanoate
CID 130218195
1-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxo-6,7-dihydroquinolin-4-yl] 4-O-[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl] benzene-1,4-dicarboxylate
CID 130218402
5-chloro-N-ethyl-4-hydroxy-1-methyl-N-(4-methylphenyl)-2-oxoquinoline-3-carboxamide
CID 70122373

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid (CID 130218024) is 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid is CCN(C(=O)c1c(OCOC(=O)N2CCN(C(=O)NCCCCC(N)C(=O)O)CC2)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.
What is the InChIKey of 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid?
The InChIKey is KCXWGQCVQQXHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O8/c1-3-39(21-10-5-4-6-11-21)29(41)26-27(25-22(33)12-9-14-24(25)36(2)28(26)40)46-20-47-32(45)38-18-16-37(17-19-38)31(44)35-15-8-7-13-23(34)30(42)43/h4-6,9-12,14,23H,3,7-8,13,15-20,34H2,1-2H3,(H,35,44)(H,42,43).
What are the key properties of 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid?
2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid has a molecular weight of 671.15 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[4-[[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethoxycarbonyl]piperazine-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 130218024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).