(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid

C29H26Cl2N4O5S — CID 158398769

About (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid

(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid (PubChem CID 158398769) has the molecular formula C29H26Cl2N4O5S and a molecular weight of 613.52 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
• PubChem CID: 158398769
• Molecular Formula: C29H26Cl2N4O5S
• Molecular Weight: 613.52 g/mol
• Exact Mass: 612.10
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
• SMILES: C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H26Cl2N4O5S/c1-41(2,40)20-5-3-4-16(10-20)11-24(29(38)39)33-27(36)25-22(30)12-19-15-35(9-8-21(19)26(25)31)28(37)17-6-7-18-14-32-34-23(18)13-17/h3-7,10,12-14,24H,1,8-9,11,15H2,2H3,(H,32,34)(H,33,36)(H,38,39)/t24-,41?/m0/s1
• InChIKey: LEQLHACQSBIEPD-JDRJKRQWSA-N
• XLogP: 4.20
• TPSA: 132.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.52
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid (CID 158398769) is (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid is C=S(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid?

The InChIKey is LEQLHACQSBIEPD-JDRJKRQWSA-N. The full InChI is InChI=1S/C29H26Cl2N4O5S/c1-41(2,40)20-5-3-4-16(10-20)11-24(29(38)39)33-27(36)25-22(30)12-19-15-35(9-8-21(19)26(25)31)28(37)17-6-7-18-14-32-34-23(18)13-17/h3-7,10,12-14,24H,1,8-9,11,15H2,2H3,(H,32,34)(H,33,36)(H,38,39)/t24-,41?/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid?

(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid has a molecular weight of 613.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 158398769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).