(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid

C29H26Cl2N4O6S — CID 129153430

About (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid

(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid (PubChem CID 129153430) has the molecular formula C29H26Cl2N4O6S and a molecular weight of 629.52 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid
• PubChem CID: 129153430
• Molecular Formula: C29H26Cl2N4O6S
• Molecular Weight: 629.52 g/mol
• Exact Mass: 628.10
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid
• SMILES: CS(=O)(=O)c1cccc(CC[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H26Cl2N4O6S/c1-42(40,41)20-4-2-3-16(11-20)5-8-23(29(38)39)33-27(36)25-22(30)12-19-15-35(10-9-21(19)26(25)31)28(37)17-6-7-18-14-32-34-24(18)13-17/h2-4,6-7,11-14,23H,5,8-10,15H2,1H3,(H,32,34)(H,33,36)(H,38,39)/t23-/m0/s1
• InChIKey: MRLLOYSVPZPVOE-QHCPKHFHSA-N
• XLogP: 4.29
• TPSA: 149.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-4-(3-methylsulfonylphenyl)butanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid (CID 129153430) is (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic 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]-4-(3-methylsulfonylphenyl)butanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid is CS(=O)(=O)c1cccc(CC[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]-4-(3-methylsulfonylphenyl)butanoic acid?

The InChIKey is MRLLOYSVPZPVOE-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26Cl2N4O6S/c1-42(40,41)20-4-2-3-16(11-20)5-8-23(29(38)39)33-27(36)25-22(30)12-19-15-35(10-9-21(19)26(25)31)28(37)17-6-7-18-14-32-34-24(18)13-17/h2-4,6-7,11-14,23H,5,8-10,15H2,1H3,(H,32,34)(H,33,36)(H,38,39)/t23-/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]-4-(3-methylsulfonylphenyl)butanoic acid?

(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid has a molecular weight of 629.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-(3-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 129153430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).