N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide

C31H47N3O9S — CID 20678422

About N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide

N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 20678422) has the molecular formula C31H47N3O9S and a molecular weight of 637.80 g/mol. Its IUPAC name is N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

• Compound Name: N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide
• PubChem CID: 20678422
• Molecular Formula: C31H47N3O9S
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.30
• IUPAC Name: N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=O)C(O)C(O)C(O)C(O)CO)c2)N1O
• InChI: InChI=1S/C31H47N3O9S/c1-5-7-14-31(15-8-6-2)19-44(42,43)25-13-12-22(33(3)4)17-23(25)26(34(31)41)20-10-9-11-21(16-20)32-30(40)29(39)28(38)27(37)24(36)18-35/h9-13,16-17,24,26-29,35-39,41H,5-8,14-15,18-19H2,1-4H3,(H,32,40)
• InChIKey: WMIAFCBDQMXVPD-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 191.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide?

The IUPAC name of N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 20678422) is N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide.

What is the SMILES notation for N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide?

The canonical SMILES for N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=O)C(O)C(O)C(O)C(O)CO)c2)N1O.

What is the InChIKey of N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide?

The InChIKey is WMIAFCBDQMXVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O9S/c1-5-7-14-31(15-8-6-2)19-44(42,43)25-13-12-22(33(3)4)17-23(25)26(34(31)41)20-10-9-11-21(16-20)32-30(40)29(39)28(38)27(37)24(36)18-35/h9-13,16-17,24,26-29,35-39,41H,5-8,14-15,18-19H2,1-4H3,(H,32,40).

What are the key properties of N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide?

N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 637.80 g/mol, XLogP of 1.81, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-2,5-dihydro-1λ6,4-benzothiazepin-5-yl]phenyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 20678422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).