N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide

C31H40Cl2N4O4S — CID 69360434

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

N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 69360434) has the molecular formula C31H40Cl2N4O4S and a molecular weight of 635.66 g/mol. Its IUPAC name is N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 69360434
• Molecular Formula: C31H40Cl2N4O4S
• Molecular Weight: 635.66 g/mol
• Exact Mass: 634.21
• IUPAC Name: N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccc(Cl)cc2Cl)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C31H40Cl2N4O4S/c1-2-35-26-17-24(18-27(20-26)37-14-6-7-15-42(37,40)41)31(39)36-29(16-22-8-4-3-5-9-22)30(38)21-34-13-12-23-10-11-25(32)19-28(23)33/h3-5,8-11,17-20,29-30,34-35,38,40-41H,2,6-7,12-16,21H2,1H3,(H,36,39)/t29-,30+/m0/s1
• InChIKey: VQTPNGORMFROEB-XZWHSSHBSA-N
• XLogP: 6.23
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
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 N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (CID 69360434) is N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

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

The canonical SMILES for N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2ccc(Cl)cc2Cl)cc(N2CCCCS2(O)O)c1.

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

The InChIKey is VQTPNGORMFROEB-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H40Cl2N4O4S/c1-2-35-26-17-24(18-27(20-26)37-14-6-7-15-42(37,40)41)31(39)36-29(16-22-8-4-3-5-9-22)30(38)21-34-13-12-23-10-11-25(32)19-28(23)33/h3-5,8-11,17-20,29-30,34-35,38,40-41H,2,6-7,12-16,21H2,1H3,(H,36,39)/t29-,30+/m0/s1.

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

N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 635.66 g/mol, XLogP of 6.23, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[2-(2,4-dichlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 69360434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).