7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide

C33H42N4O5S — CID 69356997

About 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide

7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide (PubChem CID 69356997) has the molecular formula C33H42N4O5S and a molecular weight of 606.79 g/mol. Its IUPAC name is 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
• PubChem CID: 69356997
• Molecular Formula: C33H42N4O5S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.29
• IUPAC Name: 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
• SMILES: CCc1c[nH]c2c(N3CCCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc12
• InChI: InChI=1S/C33H42N4O5S/c1-3-25-21-35-32-28(25)18-26(19-30(32)37-14-7-8-15-43(37,40)41)33(39)36-29(17-23-10-5-4-6-11-23)31(38)22-34-20-24-12-9-13-27(16-24)42-2/h4-6,9-13,16,18-19,21,29,31,34-35,38,40-41H,3,7-8,14-15,17,20,22H2,1-2H3,(H,36,39)/t29-,31-/m0/s1
• InChIKey: KKBGWGWFFBRISI-SMCANUKXSA-N
• XLogP: 5.50
• TPSA: 130.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide?

The IUPAC name of 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide (CID 69356997) is 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide.

What is the SMILES notation for 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide?

The canonical SMILES for 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide is CCc1c[nH]c2c(N3CCCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc12.

What is the InChIKey of 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide?

The InChIKey is KKBGWGWFFBRISI-SMCANUKXSA-N. The full InChI is InChI=1S/C33H42N4O5S/c1-3-25-21-35-32-28(25)18-26(19-30(32)37-14-7-8-15-43(37,40)41)33(39)36-29(17-23-10-5-4-6-11-23)31(38)22-34-20-24-12-9-13-27(16-24)42-2/h4-6,9-13,16,18-19,21,29,31,34-35,38,40-41H,3,7-8,14-15,17,20,22H2,1-2H3,(H,36,39)/t29-,31-/m0/s1.

What are the key properties of 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide?

7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide has a molecular weight of 606.79 g/mol, XLogP of 5.50, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 69356997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).