(4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione

C37H45FN8O4S — CID 135097516

About (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione

(4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione (PubChem CID 135097516) has the molecular formula C37H45FN8O4S and a molecular weight of 716.88 g/mol. Its IUPAC name is (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione.

Molecular Properties

• Compound Name: (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione
• PubChem CID: 135097516
• Molecular Formula: C37H45FN8O4S
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.33
• IUPAC Name: (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione
• SMILES: Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)Cc1cccc(F)c1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1
• InChI: InChI=1S/C37H45FN8O4S/c1-22(2)14-29-37-43-31(21-51-37)36(50)42-28(16-25-10-7-6-8-11-25)35-39-24(5)44-46(35)20-33(48)41-30(23(3)4)18-45(19-32(47)40-29)34(49)17-26-12-9-13-27(38)15-26/h6-13,15,21-23,28-30H,14,16-20H2,1-5H3,(H,40,47)(H,41,48)(H,42,50)/t28-,29-,30+/m0/s1
• InChIKey: WUPHJCYEHWGCLH-OIFRRMEBSA-N
• XLogP: 4.33
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione?

The IUPAC name of (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione (CID 135097516) is (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione.

What is the SMILES notation for (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione?

The canonical SMILES for (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione is Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)Cc1cccc(F)c1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1.

What is the InChIKey of (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione?

The InChIKey is WUPHJCYEHWGCLH-OIFRRMEBSA-N. The full InChI is InChI=1S/C37H45FN8O4S/c1-22(2)14-29-37-43-31(21-51-37)36(50)42-28(16-25-10-7-6-8-11-25)35-39-24(5)44-46(35)20-33(48)41-30(23(3)4)18-45(19-32(47)40-29)34(49)17-26-12-9-13-27(38)15-26/h6-13,15,21-23,28-30H,14,16-20H2,1-5H3,(H,40,47)(H,41,48)(H,42,50)/t28-,29-,30+/m0/s1.

What are the key properties of (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione?

(4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione has a molecular weight of 716.88 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,13S,19S)-4-benzyl-15-[2-(3-fluorophenyl)acetyl]-7-methyl-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione is sourced from PubChem (CID 135097516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).