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

C32H42N4O6S — CID 69357765

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

N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 69357765) has the molecular formula C32H42N4O6S and a molecular weight of 610.78 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 69357765
• Molecular Formula: C32H42N4O6S
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.28
• IUPAC Name: N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(OC)c(OC)c2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C32H42N4O6S/c1-4-34-26-18-25(19-27(20-26)36-14-8-9-15-43(36,39)40)32(38)35-28(16-23-10-6-5-7-11-23)29(37)22-33-21-24-12-13-30(41-2)31(17-24)42-3/h5-7,10-13,17-20,28-29,33-34,37H,4,8-9,14-16,21-22H2,1-3H3,(H,35,38)/t28-,29+/m0/s1
• InChIKey: IFZPTHMNGLWKIC-URLMMPGGSA-N
• XLogP: 3.56
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 69357765) is N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

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

The canonical SMILES for N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(OC)c(OC)c2)cc(N2CCCCS2(=O)=O)c1.

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

The InChIKey is IFZPTHMNGLWKIC-URLMMPGGSA-N. The full InChI is InChI=1S/C32H42N4O6S/c1-4-34-26-18-25(19-27(20-26)36-14-8-9-15-43(36,39)40)32(38)35-28(16-23-10-6-5-7-11-23)29(37)22-33-21-24-12-13-30(41-2)31(17-24)42-3/h5-7,10-13,17-20,28-29,33-34,37H,4,8-9,14-16,21-22H2,1-3H3,(H,35,38)/t28-,29+/m0/s1.

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

N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 610.78 g/mol, XLogP of 3.56, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 69357765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).