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

C32H43ClN4O5S — CID 69356645

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

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride (PubChem CID 69356645) has the molecular formula C32H43ClN4O5S and a molecular weight of 631.24 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride
• PubChem CID: 69356645
• Molecular Formula: C32H43ClN4O5S
• Molecular Weight: 631.24 g/mol
• Exact Mass: 630.26
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1.Cl
• InChI: InChI=1S/C32H42N4O5S.ClH/c1-3-34-27-20-26(21-28(22-27)36-16-7-8-17-42(36,39)40)32(38)35-30(19-24-10-5-4-6-11-24)31(37)23-33-15-14-25-12-9-13-29(18-25)41-2;/h4-6,9-13,18,20-22,30-31,33-34,37H,3,7-8,14-17,19,23H2,1-2H3,(H,35,38);1H/t30-,31+;/m0./s1
• InChIKey: HKDORHYTEGDXNV-LBYXUWKHSA-N
• XLogP: 4.01
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.24
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride (CID 69356645) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride.

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

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1.Cl.

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

The InChIKey is HKDORHYTEGDXNV-LBYXUWKHSA-N. The full InChI is InChI=1S/C32H42N4O5S.ClH/c1-3-34-27-20-26(21-28(22-27)36-16-7-8-17-42(36,39)40)32(38)35-30(19-24-10-5-4-6-11-24)31(37)23-33-15-14-25-12-9-13-29(18-25)41-2;/h4-6,9-13,18,20-22,30-31,33-34,37H,3,7-8,14-17,19,23H2,1-2H3,(H,35,38);1H/t30-,31+;/m0./s1.

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

3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride has a molecular weight of 631.24 g/mol, XLogP of 4.01, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 69356645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).