methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate

C31H38N2O7S — CID 170316024

About methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate

methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate (PubChem CID 170316024) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate
• PubChem CID: 170316024
• Molecular Formula: C31H38N2O7S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.24
• IUPAC Name: methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate
• SMILES: CCC1CN(Cc2cc(C(CC(=O)OC)c3ccc(C(=O)N4CCCC4)o3)ccc2C)S(O)(O)c2ccccc2O1
• InChI: InChI=1S/C31H38N2O7S/c1-4-24-20-33(41(36,37)29-10-6-5-9-27(29)39-24)19-23-17-22(12-11-21(23)2)25(18-30(34)38-3)26-13-14-28(40-26)31(35)32-15-7-8-16-32/h5-6,9-14,17,24-25,36-37H,4,7-8,15-16,18-20H2,1-3H3
• InChIKey: RWTJIHMNMNFSBJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate?

The IUPAC name of methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate (CID 170316024) is methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate.

What is the SMILES notation for methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate?

The canonical SMILES for methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate is CCC1CN(Cc2cc(C(CC(=O)OC)c3ccc(C(=O)N4CCCC4)o3)ccc2C)S(O)(O)c2ccccc2O1.

What is the InChIKey of methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate?

The InChIKey is RWTJIHMNMNFSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7S/c1-4-24-20-33(41(36,37)29-10-6-5-9-27(29)39-24)19-23-17-22(12-11-21(23)2)25(18-30(34)38-3)26-13-14-28(40-26)31(35)32-15-7-8-16-32/h5-6,9-14,17,24-25,36-37H,4,7-8,15-16,18-20H2,1-3H3.

What are the key properties of methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate?

methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate has a molecular weight of 582.72 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[5-(pyrrolidine-1-carbonyl)furan-2-yl]propanoate is sourced from PubChem (CID 170316024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).