2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C32H33ClN2O7S — CID 123445559

About 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 123445559) has the molecular formula C32H33ClN2O7S and a molecular weight of 625.14 g/mol. Its IUPAC name is 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 123445559
• Molecular Formula: C32H33ClN2O7S
• Molecular Weight: 625.14 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CCc1cc(C(=O)N2CCc3c(cc(Cl)c(C(=O)NC(Cc4cccc(S(C)(=O)=O)c4)C(=O)O)c3C)C2)ccc1CC=O
• InChI: InChI=1S/C32H33ClN2O7S/c1-4-21-16-23(9-8-22(21)11-13-36)31(38)35-12-10-26-19(2)29(27(33)17-24(26)18-35)30(37)34-28(32(39)40)15-20-6-5-7-25(14-20)43(3,41)42/h5-9,13-14,16-17,28H,4,10-12,15,18H2,1-3H3,(H,34,37)(H,39,40)
• InChIKey: IQXNBIJCVSCPOB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 137.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.14
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 123445559) is 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CCc1cc(C(=O)N2CCc3c(cc(Cl)c(C(=O)NC(Cc4cccc(S(C)(=O)=O)c4)C(=O)O)c3C)C2)ccc1CC=O.

What is the InChIKey of 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is IQXNBIJCVSCPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O7S/c1-4-21-16-23(9-8-22(21)11-13-36)31(38)35-12-10-26-19(2)29(27(33)17-24(26)18-35)30(37)34-28(32(39)40)15-20-6-5-7-25(14-20)43(3,41)42/h5-9,13-14,16-17,28H,4,10-12,15,18H2,1-3H3,(H,34,37)(H,39,40).

What are the key properties of 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 625.14 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-chloro-2-[3-ethyl-4-(2-oxoethyl)benzoyl]-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 123445559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).