3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide

C37H43F3N4O4S — CID 155136910

About 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide (PubChem CID 155136910) has the molecular formula C37H43F3N4O4S and a molecular weight of 696.84 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide
• PubChem CID: 155136910
• Molecular Formula: C37H43F3N4O4S
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.30
• IUPAC Name: 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide
• SMILES: CCC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC1(CC1)S(=O)(=O)N2C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C37H43F3N4O4S/c1-4-10-30(26-13-9-14-28(18-26)37(38,39)40)41-21-33(45)31(17-24-11-7-6-8-12-24)42-35(46)27-19-29-25(5-2)22-44-23-36(15-16-36)49(47,48)43(3)32(20-27)34(29)44/h6-9,11-14,18-20,22,30-31,33,41,45H,4-5,10,15-17,21,23H2,1-3H3,(H,42,46)/t30-,31-,33+/m0/s1
• InChIKey: RBQJDYNFFUBGSZ-MZSJJGOWSA-N
• XLogP: 6.37
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide?

The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide (CID 155136910) is 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide.

What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide?

The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide is CCC[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC1(CC1)S(=O)(=O)N2C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide?

The InChIKey is RBQJDYNFFUBGSZ-MZSJJGOWSA-N. The full InChI is InChI=1S/C37H43F3N4O4S/c1-4-10-30(26-13-9-14-28(18-26)37(38,39)40)41-21-33(45)31(17-24-11-7-6-8-12-24)42-35(46)27-19-29-25(5-2)22-44-23-36(15-16-36)49(47,48)43(3)32(20-27)34(29)44/h6-9,11-14,18-20,22,30-31,33,41,45H,4-5,10,15-17,21,23H2,1-3H3,(H,42,46)/t30-,31-,33+/m0/s1.

What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide?

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide has a molecular weight of 696.84 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]amino]butan-2-yl]-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 155136910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).