3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide

C35H45N3O6S — CID 44527472

About 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide

3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 44527472) has the molecular formula C35H45N3O6S and a molecular weight of 635.83 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide
• PubChem CID: 44527472
• Molecular Formula: C35H45N3O6S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.30
• IUPAC Name: 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide
• SMILES: COc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCCS3(=O)=O)c2)cc(OC)c1
• InChI: InChI=1S/C35H45N3O6S/c1-43-31-16-26(17-32(22-31)44-2)23-36-24-34(39)33(18-25-10-4-3-5-11-25)37-35(40)29-19-28(27-12-6-7-13-27)20-30(21-29)38-14-8-9-15-45(38,41)42/h3-5,10-11,16-17,19-22,27,33-34,36,39H,6-9,12-15,18,23-24H2,1-2H3,(H,37,40)/t33-,34+/m0/s1
• InChIKey: HIEQBPWNVRUPBB-SZAHLOSFSA-N
• XLogP: 4.78
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide?

The IUPAC name of 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide (CID 44527472) is 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide.

What is the SMILES notation for 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide?

The canonical SMILES for 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide is COc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCCS3(=O)=O)c2)cc(OC)c1.

What is the InChIKey of 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide?

The InChIKey is HIEQBPWNVRUPBB-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H45N3O6S/c1-43-31-16-26(17-32(22-31)44-2)23-36-24-34(39)33(18-25-10-4-3-5-11-25)37-35(40)29-19-28(27-12-6-7-13-27)20-30(21-29)38-14-8-9-15-45(38,41)42/h3-5,10-11,16-17,19-22,27,33-34,36,39H,6-9,12-15,18,23-24H2,1-2H3,(H,37,40)/t33-,34+/m0/s1.

What are the key properties of 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide?

3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 635.83 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 44527472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).