(4S,13S,19S)-4-benzyl-7-methyl-15-(4-methylpentanoyl)-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

C35H50N8O4S — CID 135090655

About (4S,13S,19S)-4-benzyl-7-methyl-15-(4-methylpentanoyl)-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-7-methyl-15-(4-methylpentanoyl)-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 135090655) has the molecular formula C35H50N8O4S and a molecular weight of 678.90 g/mol. Its IUPAC name is (4S,13S,19S)-4-benzyl-7-methyl-15-(4-methylpentanoyl)-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-7-methyl-15-(4-methylpentanoyl)-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: 135090655
• Molecular Formula: C35H50N8O4S
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.37
• IUPAC Name: (4S,13S,19S)-4-benzyl-7-methyl-15-(4-methylpentanoyl)-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)CCC(C)C)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1
• InChI: InChI=1S/C35H50N8O4S/c1-21(2)13-14-32(46)42-17-28(23(5)6)38-31(45)19-43-33(36-24(7)41-43)26(16-25-11-9-8-10-12-25)39-34(47)29-20-48-35(40-29)27(15-22(3)4)37-30(44)18-42/h8-12,20-23,26-28H,13-19H2,1-7H3,(H,37,44)(H,38,45)(H,39,47)/t26-,27-,28+/m0/s1
• InChIKey: WEBNCLUGGFTOGC-HZFUHODCSA-N
• XLogP: 4.38
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,13S,19S)-4-benzyl-7-methyl-15-(4-methylpentanoyl)-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-7-methyl-15-(4-methylpentanoyl)-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 135090655) is (4S,13S,19S)-4-benzyl-7-methyl-15-(4-methylpentanoyl)-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-7-methyl-15-(4-methylpentanoyl)-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-7-methyl-15-(4-methylpentanoyl)-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)CCC(C)C)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-7-methyl-15-(4-methylpentanoyl)-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 WEBNCLUGGFTOGC-HZFUHODCSA-N. The full InChI is InChI=1S/C35H50N8O4S/c1-21(2)13-14-32(46)42-17-28(23(5)6)38-31(45)19-43-33(36-24(7)41-43)26(16-25-11-9-8-10-12-25)39-34(47)29-20-48-35(40-29)27(15-22(3)4)37-30(44)18-42/h8-12,20-23,26-28H,13-19H2,1-7H3,(H,37,44)(H,38,45)(H,39,47)/t26-,27-,28+/m0/s1.

What are the key properties of (4S,13S,19S)-4-benzyl-7-methyl-15-(4-methylpentanoyl)-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-7-methyl-15-(4-methylpentanoyl)-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 678.90 g/mol, XLogP of 4.38, 8 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-7-methyl-15-(4-methylpentanoyl)-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 135090655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).