(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

C36H44F3N7O5S — CID 135103899

About (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (PubChem CID 135103899) has the molecular formula C36H44F3N7O5S and a molecular weight of 743.85 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

Molecular Properties

• Compound Name: (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• PubChem CID: 135103899
• Molecular Formula: C36H44F3N7O5S
• Molecular Weight: 743.85 g/mol
• Exact Mass: 743.31
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• SMILES: CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2cccc(C(F)(F)F)c2)CCN(C)C(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C36H44F3N7O5S/c1-21(2)30-33(50)41-23(4)35(51)45(5)14-15-46(18-25-12-9-13-26(16-25)36(37,38)39)19-29(47)42-27(17-24-10-7-6-8-11-24)34-43-28(20-52-34)32(49)40-22(3)31(48)44-30/h6-13,16,20-23,27,30H,14-15,17-19H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)/t22-,23+,27-,30-/m0/s1
• InChIKey: PLIQDWNFECFBEN-NBTXWSPXSA-N
• XLogP: 3.30
• TPSA: 152.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.85
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The IUPAC name of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (CID 135103899) is (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

What is the SMILES notation for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The canonical SMILES for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2cccc(C(F)(F)F)c2)CCN(C)C(=O)[C@@H](C)NC1=O.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The InChIKey is PLIQDWNFECFBEN-NBTXWSPXSA-N. The full InChI is InChI=1S/C36H44F3N7O5S/c1-21(2)30-33(50)41-23(4)35(51)45(5)14-15-46(18-25-12-9-13-26(16-25)36(37,38)39)19-29(47)42-27(17-24-10-7-6-8-11-24)34-43-28(20-52-34)32(49)40-22(3)31(48)44-30/h6-13,16,20-23,27,30H,14-15,17-19H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)/t22-,23+,27-,30-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone has a molecular weight of 743.85 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is sourced from PubChem (CID 135103899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).