5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C36H48N4O6S — CID 44532986

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

5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 44532986) has the molecular formula C36H48N4O6S and a molecular weight of 664.87 g/mol. Its IUPAC name is 5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 44532986
• Molecular Formula: C36H48N4O6S
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.33
• IUPAC Name: 5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C36H48N4O6S/c1-4-16-39(17-5-2)36(43)30-22-29(23-31(24-30)40-18-9-10-19-47(40,44)45)35(42)38-33(21-27-12-7-6-8-13-27)34(41)26-37-25-28-14-11-15-32(20-28)46-3/h6-8,11-15,20,22-24,33-34,37,41H,4-5,9-10,16-19,21,25-26H2,1-3H3,(H,38,42)/t33-,34+/m0/s1
• InChIKey: OJKFYYWZUWDHRB-SZAHLOSFSA-N
• XLogP: 4.38
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 44532986) is 5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1.

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

The InChIKey is OJKFYYWZUWDHRB-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H48N4O6S/c1-4-16-39(17-5-2)36(43)30-22-29(23-31(24-30)40-18-9-10-19-47(40,44)45)35(42)38-33(21-27-12-7-6-8-13-27)34(41)26-37-25-28-14-11-15-32(20-28)46-3/h6-8,11-15,20,22-24,33-34,37,41H,4-5,9-10,16-19,21,25-26H2,1-3H3,(H,38,42)/t33-,34+/m0/s1.

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

5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 664.87 g/mol, XLogP of 4.38, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 44532986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).