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

C31H39ClN4O5S — CID 69356740

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

N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 69356740) has the molecular formula C31H39ClN4O5S and a molecular weight of 615.20 g/mol. Its IUPAC name is N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 69356740
• Molecular Formula: C31H39ClN4O5S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.23
• IUPAC Name: N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C31H39ClN4O5S/c1-3-34-26-17-24(18-27(19-26)36-13-4-5-14-42(36,39)40)31(38)35-29(16-22-9-11-25(32)12-10-22)30(37)21-33-20-23-7-6-8-28(15-23)41-2/h6-12,15,17-19,29-30,33-34,37H,3-5,13-14,16,20-21H2,1-2H3,(H,35,38)/t29-,30+/m0/s1
• InChIKey: VFSADGDRYAOQLN-XZWHSSHBSA-N
• XLogP: 4.20
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 69356740) is N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

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

The canonical SMILES for N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccc(Cl)cc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1.

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

The InChIKey is VFSADGDRYAOQLN-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H39ClN4O5S/c1-3-34-26-17-24(18-27(19-26)36-13-4-5-14-42(36,39)40)31(38)35-29(16-22-9-11-25(32)12-10-22)30(37)21-33-20-23-7-6-8-28(15-23)41-2/h6-12,15,17-19,29-30,33-34,37H,3-5,13-14,16,20-21H2,1-2H3,(H,35,38)/t29-,30+/m0/s1.

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

N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 615.20 g/mol, XLogP of 4.20, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 69356740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).