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

C26H22Cl2N4O7S — CID 11964948

IUPAC(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)o1
InChIInChI=1S/C26H22Cl2N4O7S/c1-40(37,38)21-5-4-16(39-21)10-20(26(35)36)30-24(33)22-18(27)8-15-12-32(7-6-17(15)23(22)28)25(34)13-2-3-14-11-29-31-19(14)9-13/h2-5,8-9,11,20H,6-7,10,12H2,1H3,(H,29,31)(H,30,33)(H,35,36)/t20-/m0/s1
InChIKeyNPFFEPFHWQEDMO-FQEVSTJZSA-N
MW605.46 g/mol
LogP3.49
Rot. Bonds7

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

(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid (PubChem CID 11964948) has the molecular formula C26H22Cl2N4O7S and a molecular weight of 605.46 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-(5-methylsulfonylfuran-2-yl)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-(5-methylsulfonylfuran-2-yl)propanoic acid
PubChem CID11964948
Molecular FormulaC26H22Cl2N4O7S
Molecular Weight605.46 g/mol
Exact Mass604.06
IUPAC Name(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)o1
InChIInChI=1S/C26H22Cl2N4O7S/c1-40(37,38)21-5-4-16(39-21)10-20(26(35)36)30-24(33)22-18(27)8-15-12-32(7-6-17(15)23(22)28)25(34)13-2-3-14-11-29-31-19(14)9-13/h2-5,8-9,11,20H,6-7,10,12H2,1H3,(H,29,31)(H,30,33)(H,35,36)/t20-/m0/s1
InChIKeyNPFFEPFHWQEDMO-FQEVSTJZSA-N
XLogP3.49
TPSA162.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid with MolForge

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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-(5-methylsulfonylfuran-2-yl)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-(5-methylsulfonylfuran-2-yl)propanoic acid (CID 11964948) is (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)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-(5-methylsulfonylfuran-2-yl)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-(5-methylsulfonylfuran-2-yl)propanoic acid is CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid?
The InChIKey is NPFFEPFHWQEDMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22Cl2N4O7S/c1-40(37,38)21-5-4-16(39-21)10-20(26(35)36)30-24(33)22-18(27)8-15-12-32(7-6-17(15)23(22)28)25(34)13-2-3-14-11-29-31-19(14)9-13/h2-5,8-9,11,20H,6-7,10,12H2,1H3,(H,29,31)(H,30,33)(H,35,36)/t20-/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-(5-methylsulfonylfuran-2-yl)propanoic acid?
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(5-methylsulfonylfuran-2-yl)propanoic acid has a molecular weight of 605.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(5-methylsulfonylfuran-2-yl)propanoic acid is sourced from PubChem (CID 11964948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).