N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

C30H42N4O4S — CID 44528759

About N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 44528759) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 44528759
• Molecular Formula: C30H42N4O4S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.29
• IUPAC Name: N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-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)CNC23CCC(CC2)C3)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C30H42N4O4S/c1-2-31-25-17-24(18-26(19-25)34-14-6-7-15-39(34,37)38)29(36)33-27(16-22-8-4-3-5-9-22)28(35)21-32-30-12-10-23(20-30)11-13-30/h3-5,8-9,17-19,23,27-28,31-32,35H,2,6-7,10-16,20-21H2,1H3,(H,33,36)/t23?,27-,28+,30?/m0/s1
• InChIKey: KNVDDAQAHSRCDI-JTAWOERBSA-N
• XLogP: 3.67
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 44528759) is N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-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-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The canonical SMILES for N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-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)CNC23CCC(CC2)C3)cc(N2CCCCS2(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The InChIKey is KNVDDAQAHSRCDI-JTAWOERBSA-N. The full InChI is InChI=1S/C30H42N4O4S/c1-2-31-25-17-24(18-26(19-25)34-14-6-7-15-39(34,37)38)29(36)33-27(16-22-8-4-3-5-9-22)28(35)21-32-30-12-10-23(20-30)11-13-30/h3-5,8-9,17-19,23,27-28,31-32,35H,2,6-7,10-16,20-21H2,1H3,(H,33,36)/t23?,27-,28+,30?/m0/s1.

What are the key properties of N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

N-[(2S,3R)-4-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 554.76 g/mol, XLogP of 3.67, 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-(1-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 44528759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).