2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C38H42N2O12S — CID 70242170

About 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 70242170) has the molecular formula C38H42N2O12S and a molecular weight of 750.82 g/mol. Its IUPAC name is 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
• PubChem CID: 70242170
• Molecular Formula: C38H42N2O12S
• Molecular Weight: 750.82 g/mol
• Exact Mass: 750.25
• IUPAC Name: 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES: CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CC(OC(=O)CC(O)(CC(=O)O)C(=O)O)S3(=O)=O)cc1
• InChI: InChI=1S/C38H42N2O12S/c1-3-51-31-11-6-25(7-12-31)26-8-13-32-27(18-26)19-28(20-35(53(32,48)49)52-34(43)22-38(47,37(45)46)21-33(41)42)36(44)39-29-9-4-24(5-10-29)23-40(2)30-14-16-50-17-15-30/h4-13,18-19,30,35,47H,3,14-17,20-23H2,1-2H3,(H,39,44)(H,41,42)(H,45,46)
• InChIKey: LXYMYJBZTZWPQA-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 206.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.82
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 70242170) is 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid is CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CC(OC(=O)CC(O)(CC(=O)O)C(=O)O)S3(=O)=O)cc1.

What is the InChIKey of 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The InChIKey is LXYMYJBZTZWPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O12S/c1-3-51-31-11-6-25(7-12-31)26-8-13-32-27(18-26)19-28(20-35(53(32,48)49)52-34(43)22-38(47,37(45)46)21-33(41)42)36(44)39-29-9-4-24(5-10-29)23-40(2)30-14-16-50-17-15-30/h4-13,18-19,30,35,47H,3,14-17,20-23H2,1-2H3,(H,39,44)(H,41,42)(H,45,46).

What are the key properties of 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 750.82 g/mol, XLogP of 4.11, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-(4-ethoxyphenyl)-4-[[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]carbamoyl]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepin-2-yl]oxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 70242170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).