3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid

C31H36N2O5S — CID 123671316

IUPAC3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C)CC4)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C31H36N2O5S/c1-4-27-20-33(39(36,37)30-8-6-5-7-29(30)38-27)19-25-15-23(10-9-21(25)2)28(17-31(34)35)24-12-11-22-13-14-32(3)18-26(22)16-24/h5-12,15-16,27-28H,4,13-14,17-20H2,1-3H3,(H,34,35)
InChIKeyQLBKVJGMFUFAFO-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.95
Rot. Bonds7

About 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid (PubChem CID 123671316) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
PubChem CID123671316
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC Name3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C)CC4)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C31H36N2O5S/c1-4-27-20-33(39(36,37)30-8-6-5-7-29(30)38-27)19-25-15-23(10-9-21(25)2)28(17-31(34)35)24-12-11-22-13-14-32(3)18-26(22)16-24/h5-12,15-16,27-28H,4,13-14,17-20H2,1-3H3,(H,34,35)
InChIKeyQLBKVJGMFUFAFO-UHFFFAOYSA-N
XLogP4.95
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid?
The IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid (CID 123671316) is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid.
What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid?
The canonical SMILES for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid is CCC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3)CN(C)CC4)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid?
The InChIKey is QLBKVJGMFUFAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-4-27-20-33(39(36,37)30-8-6-5-7-29(30)38-27)19-25-15-23(10-9-21(25)2)28(17-31(34)35)24-12-11-22-13-14-32(3)18-26(22)16-24/h5-12,15-16,27-28H,4,13-14,17-20H2,1-3H3,(H,34,35).
What are the key properties of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid?
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid has a molecular weight of 548.71 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid is sourced from PubChem (CID 123671316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).