2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid

C31H31ClN2O6S — CID 66732947

About 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 66732947) has the molecular formula C31H31ClN2O6S and a molecular weight of 595.12 g/mol. Its IUPAC name is 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid
• PubChem CID: 66732947
• Molecular Formula: C31H31ClN2O6S
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.16
• IUPAC Name: 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CSC(C)C(=O)O)c3cc(Cl)ccc32)c(C)c1
• InChI: InChI=1S/C31H31ClN2O6S/c1-18-7-4-5-8-23(18)29(36)33-22-11-12-24(19(2)15-22)30(37)34-14-6-9-27(25-16-21(32)10-13-26(25)34)40-28(35)17-41-20(3)31(38)39/h4-5,7-8,10-13,15-16,20,27H,6,9,14,17H2,1-3H3,(H,33,36)(H,38,39)
• InChIKey: OTFGQBJADAAKBC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid?

The IUPAC name of 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid (CID 66732947) is 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid?

The canonical SMILES for 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OC(=O)CSC(C)C(=O)O)c3cc(Cl)ccc32)c(C)c1.

What is the InChIKey of 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid?

The InChIKey is OTFGQBJADAAKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O6S/c1-18-7-4-5-8-23(18)29(36)33-22-11-12-24(19(2)15-22)30(37)34-14-6-9-27(25-16-21(32)10-13-26(25)34)40-28(35)17-41-20(3)31(38)39/h4-5,7-8,10-13,15-16,20,27H,6,9,14,17H2,1-3H3,(H,33,36)(H,38,39).

What are the key properties of 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid?

2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 595.12 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 66732947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).