2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid

C26H22Cl3N3O5S — CID 143797588

IUPAC2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(CNC(=O)c1cccs1)(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cccc(Cl)c1)C2)C(=O)O
InChIInChI=1S/C26H22Cl3N3O5S/c1-26(25(36)37,13-30-22(33)19-6-3-9-38-19)31-23(34)20-18(28)11-15-12-32(8-7-17(15)21(20)29)24(35)14-4-2-5-16(27)10-14/h2-6,9-11H,7-8,12-13H2,1H3,(H,30,33)(H,31,34)(H,36,37)
InChIKeyUCNFSLYSAIBWDW-UHFFFAOYSA-N
MW594.90 g/mol
LogP4.91
Rot. Bonds7

About 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid

2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 143797588) has the molecular formula C26H22Cl3N3O5S and a molecular weight of 594.90 g/mol. Its IUPAC name is 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID143797588
Molecular FormulaC26H22Cl3N3O5S
Molecular Weight594.90 g/mol
Exact Mass593.03
IUPAC Name2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(CNC(=O)c1cccs1)(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cccc(Cl)c1)C2)C(=O)O
InChIInChI=1S/C26H22Cl3N3O5S/c1-26(25(36)37,13-30-22(33)19-6-3-9-38-19)31-23(34)20-18(28)11-15-12-32(8-7-17(15)21(20)29)24(35)14-4-2-5-16(27)10-14/h2-6,9-11H,7-8,12-13H2,1H3,(H,30,33)(H,31,34)(H,36,37)
InChIKeyUCNFSLYSAIBWDW-UHFFFAOYSA-N
XLogP4.91
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.90
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 129141648
2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
CID 71001637
(2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide
CID 155031092
7-(3-chlorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 110476741
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-ethylsulfinylphenyl)propanoic acid
CID 129141505
(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
CID 110647111
(3-chlorophenyl)-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)methanone
CID 112535736
N-[2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 84586202
5-(3-chlorobenzoyl)-N-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914428
N-[[7-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-carboxamide
CID 25294645
(2S)-2-[[5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophen-2-ylmethylamino)propanoic acid
CID 170056121
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid (CID 143797588) is 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid is CC(CNC(=O)c1cccs1)(NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cccc(Cl)c1)C2)C(=O)O.
What is the InChIKey of 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is UCNFSLYSAIBWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O5S/c1-26(25(36)37,13-30-22(33)19-6-3-9-38-19)31-23(34)20-18(28)11-15-12-32(8-7-17(15)21(20)29)24(35)14-4-2-5-16(27)10-14/h2-6,9-11H,7-8,12-13H2,1H3,(H,30,33)(H,31,34)(H,36,37).
What are the key properties of 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid?
2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 594.90 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 143797588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).