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

C31H41ClN4O4S — CID 69358671

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

N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 69358671) has the molecular formula C31H41ClN4O4S and a molecular weight of 601.21 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.

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
• PubChem CID: 69358671
• Molecular Formula: C31H41ClN4O4S
• Molecular Weight: 601.21 g/mol
• Exact Mass: 600.25
• 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
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCCc2ccccc2Cl)cc(N2CCCCS2(O)O)c1
• InChI: InChI=1S/C31H41ClN4O4S/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)/t29-,30-/m0/s1
• InChIKey: MTBPLIACYCTCFG-KYJUHHDHSA-N
• XLogP: 5.57
• TPSA: 117.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.21
LogP ≤ 5	5.57
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?

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 (CID 69358671) is N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide.

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?

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 is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCCc2ccccc2Cl)cc(N2CCCCS2(O)O)c1.

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?

The InChIKey is MTBPLIACYCTCFG-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H41ClN4O4S/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)/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?

N-[(2S,3S)-4-[2-(2-chlorophenyl)ethylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dihydroxythiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 601.21 g/mol, XLogP of 5.57, 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 is sourced from PubChem (CID 69358671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).