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

C31H42Cl2N4O4S — CID 69358670

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

N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride (PubChem CID 69358670) has the molecular formula C31H42Cl2N4O4S and a molecular weight of 637.67 g/mol. Its IUPAC name is N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
• PubChem CID: 69358670
• Molecular Formula: C31H42Cl2N4O4S
• Molecular Weight: 637.67 g/mol
• Exact Mass: 636.23
• IUPAC Name: N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCCc2ccccc2Cl)cc(N2CCCCS2(O)O)c1.Cl
• InChI: InChI=1S/C31H41ClN4O4S.ClH/c1-2-34-26-19-25(20-27(21-26)36-16-8-9-17-41(36,39)40)31(38)35-29(18-23-10-4-3-5-11-23)30(37)22-33-15-14-24-12-6-7-13-28(24)32;/h3-7,10-13,19-21,29-30,33-34,37,39-40H,2,8-9,14-18,22H2,1H3,(H,35,38);1H/t29-,30-;/m0./s1
• InChIKey: PNFKOFJCHWLIAU-PNHSAAKESA-N
• XLogP: 5.99
• 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	637.67
LogP ≤ 5	5.99
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,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride?

The IUPAC name of N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride (CID 69358670) is N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride.

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

The canonical SMILES for N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCCc2ccccc2Cl)cc(N2CCCCS2(O)O)c1.Cl.

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

The InChIKey is PNFKOFJCHWLIAU-PNHSAAKESA-N. The full InChI is InChI=1S/C31H41ClN4O4S.ClH/c1-2-34-26-19-25(20-27(21-26)36-16-8-9-17-41(36,39)40)31(38)35-29(18-23-10-4-3-5-11-23)30(37)22-33-15-14-24-12-6-7-13-28(24)32;/h3-7,10-13,19-21,29-30,33-34,37,39-40H,2,8-9,14-18,22H2,1H3,(H,35,38);1H/t29-,30-;/m0./s1.

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

N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride has a molecular weight of 637.67 g/mol, XLogP of 5.99, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide;hydrochloride is sourced from PubChem (CID 69358670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).