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

C31H38N4O5S — CID 69359643

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

4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide (PubChem CID 69359643) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide
• PubChem CID: 69359643
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide
• SMILES: COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(N3CCCCS3(O)O)c3cc[nH]c3c2)c1
• InChI: InChI=1S/C31H38N4O5S/c1-40-25-11-7-10-23(16-25)20-32-21-30(36)28(17-22-8-3-2-4-9-22)34-31(37)24-18-27-26(12-13-33-27)29(19-24)35-14-5-6-15-41(35,38)39/h2-4,7-13,16,18-19,28,30,32-33,36,38-39H,5-6,14-15,17,20-21H2,1H3,(H,34,37)/t28-,30-/m0/s1
• InChIKey: JOEFNSIMQVCPPF-JDXGNMNLSA-N
• XLogP: 4.93
• TPSA: 130.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide (CID 69359643) is 4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide.

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

The canonical SMILES for 4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide is COc1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(N3CCCCS3(O)O)c3cc[nH]c3c2)c1.

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

The InChIKey is JOEFNSIMQVCPPF-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-40-25-11-7-10-23(16-25)20-32-21-30(36)28(17-22-8-3-2-4-9-22)34-31(37)24-18-27-26(12-13-33-27)29(19-24)35-14-5-6-15-41(35,38)39/h2-4,7-13,16,18-19,28,30,32-33,36,38-39H,5-6,14-15,17,20-21H2,1H3,(H,34,37)/t28-,30-/m0/s1.

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

4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 4.93, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 69359643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).