3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide

C33H45N3O5S — CID 69360577

About 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide

3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide (PubChem CID 69360577) has the molecular formula C33H45N3O5S and a molecular weight of 595.81 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide
• PubChem CID: 69360577
• Molecular Formula: C33H45N3O5S
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.31
• IUPAC Name: 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide
• SMILES: CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCCS2(O)O)c1
• InChI: InChI=1S/C33H45N3O5S/c1-3-11-26-18-28(22-29(19-26)36-16-8-5-9-17-42(36,39)40)33(38)35-31(21-25-12-6-4-7-13-25)32(37)24-34-23-27-14-10-15-30(20-27)41-2/h4,6-7,10,12-15,18-20,22,31-32,34,37,39-40H,3,5,8-9,11,16-17,21,23-24H2,1-2H3,(H,35,38)/t31-,32+/m0/s1
• InChIKey: OLOBEAPYNDMBDJ-AJQTZOPKSA-N
• XLogP: 5.80
• TPSA: 114.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide?

The IUPAC name of 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide (CID 69360577) is 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide.

What is the SMILES notation for 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide?

The canonical SMILES for 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide is CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCCS2(O)O)c1.

What is the InChIKey of 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide?

The InChIKey is OLOBEAPYNDMBDJ-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H45N3O5S/c1-3-11-26-18-28(22-29(19-26)36-16-8-5-9-17-42(36,39)40)33(38)35-31(21-25-12-6-4-7-13-25)32(37)24-34-23-27-14-10-15-30(20-27)41-2/h4,6-7,10,12-15,18-20,22,31-32,34,37,39-40H,3,5,8-9,11,16-17,21,23-24H2,1-2H3,(H,35,38)/t31-,32+/m0/s1.

What are the key properties of 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide?

3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide has a molecular weight of 595.81 g/mol, XLogP of 5.80, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide is sourced from PubChem (CID 69360577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).