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

C26H36N4O4S — CID 24878946

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

N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 24878946) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 24878946
• Molecular Formula: C26H36N4O4S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.25
• IUPAC Name: N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C26H36N4O4S/c1-2-27-22-15-20(16-23(17-22)30-12-6-7-13-35(30,33)34)26(32)29-24(14-19-8-4-3-5-9-19)25(31)18-28-21-10-11-21/h3-5,8-9,15-17,21,24-25,27-28,31H,2,6-7,10-14,18H2,1H3,(H,29,32)/t24-,25+/m0/s1
• InChIKey: AMVDNFIQANYLEW-LOSJGSFVSA-N
• XLogP: 2.50
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 24878946) is N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

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

The canonical SMILES for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1.

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

The InChIKey is AMVDNFIQANYLEW-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-2-27-22-15-20(16-23(17-22)30-12-6-7-13-35(30,33)34)26(32)29-24(14-19-8-4-3-5-9-19)25(31)18-28-21-10-11-21/h3-5,8-9,15-17,21,24-25,27-28,31H,2,6-7,10-14,18H2,1H3,(H,29,32)/t24-,25+/m0/s1.

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

N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 500.67 g/mol, XLogP of 2.50, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 24878946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).