4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide

C33H42N4O5S — CID 69358861

About 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide

4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide (PubChem CID 69358861) has the molecular formula C33H42N4O5S and a molecular weight of 606.79 g/mol. Its IUPAC name is 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
• PubChem CID: 69358861
• Molecular Formula: C33H42N4O5S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.29
• IUPAC Name: 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
• SMILES: CCn1ccc2c(N3CCCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc21
• InChI: InChI=1S/C33H42N4O5S/c1-3-36-16-14-28-30(36)20-26(21-31(28)37-15-7-8-17-43(37,40)41)33(39)35-29(19-24-10-5-4-6-11-24)32(38)23-34-22-25-12-9-13-27(18-25)42-2/h4-6,9-14,16,18,20-21,29,32,34,38,40-41H,3,7-8,15,17,19,22-23H2,1-2H3,(H,35,39)/t29-,32-/m0/s1
• InChIKey: PFJSQVABENONMS-NYDCQLBNSA-N
• XLogP: 5.43
• TPSA: 119.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?

The IUPAC name of 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide (CID 69358861) is 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide.

What is the SMILES notation for 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?

The canonical SMILES for 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide is CCn1ccc2c(N3CCCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNCc3cccc(OC)c3)cc21.

What is the InChIKey of 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?

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

What are the key properties of 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide?

4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide has a molecular weight of 606.79 g/mol, XLogP of 5.43, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide is sourced from PubChem (CID 69358861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).