1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine

C32H49N5O7S — CID 143394889

About 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine

1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine (PubChem CID 143394889) has the molecular formula C32H49N5O7S and a molecular weight of 647.84 g/mol. Its IUPAC name is 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
• PubChem CID: 143394889
• Molecular Formula: C32H49N5O7S
• Molecular Weight: 647.84 g/mol
• Exact Mass: 647.34
• IUPAC Name: 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N/C(N)=N\[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)N1
• InChI: InChI=1S/C32H49N5O7S/c1-5-7-14-32(15-8-6-2)19-45(42,43)25-13-12-22(37(3)4)17-23(25)26(36-32)20-10-9-11-21(16-20)34-31(33)35-30-29(41)28(40)27(39)24(18-38)44-30/h9-13,16-17,24,26-30,36,38-41H,5-8,14-15,18-19H2,1-4H3,(H3,33,34,35)/t24-,26-,27-,28+,29-,30-/m1/s1
• InChIKey: NCJRZQAYYIINJC-KQNWHWCJSA-N
• XLogP: 1.86
• TPSA: 189.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.84
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine?

The IUPAC name of 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine (CID 143394889) is 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine.

What is the SMILES notation for 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine?

The canonical SMILES for 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N/C(N)=N\[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)N1.

What is the InChIKey of 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine?

The InChIKey is NCJRZQAYYIINJC-KQNWHWCJSA-N. The full InChI is InChI=1S/C32H49N5O7S/c1-5-7-14-32(15-8-6-2)19-45(42,43)25-13-12-22(37(3)4)17-23(25)26(36-32)20-10-9-11-21(16-20)34-31(33)35-30-29(41)28(40)27(39)24(18-38)44-30/h9-13,16-17,24,26-30,36,38-41H,5-8,14-15,18-19H2,1-4H3,(H3,33,34,35)/t24-,26-,27-,28+,29-,30-/m1/s1.

What are the key properties of 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine?

1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine has a molecular weight of 647.84 g/mol, XLogP of 1.86, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(5R)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]guanidine is sourced from PubChem (CID 143394889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).