(4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione

C36H43N7O4S2 — CID 138807878

About (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione

(4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione (PubChem CID 138807878) has the molecular formula C36H43N7O4S2 and a molecular weight of 701.92 g/mol. Its IUPAC name is (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione.

Molecular Properties

• Compound Name: (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
• PubChem CID: 138807878
• Molecular Formula: C36H43N7O4S2
• Molecular Weight: 701.92 g/mol
• Exact Mass: 701.28
• IUPAC Name: (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
• SMILES: Cc1ccc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)c(C)n1
• InChI: InChI=1S/C36H43N7O4S2/c1-22(2)18-27-34-42-30(21-49-34)33(46)40-28(19-25-10-6-5-7-11-25)35-41-29(20-48-35)32(45)37-15-9-17-43(16-8-12-31(44)39-27)36(47)26-14-13-23(3)38-24(26)4/h5-7,10-11,13-14,20-22,27-28H,8-9,12,15-19H2,1-4H3,(H,37,45)(H,39,44)(H,40,46)/t27-,28-/m0/s1
• InChIKey: KLXNFAKDYQCUMM-NSOVKSMOSA-N
• XLogP: 5.58
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.92
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione?

The IUPAC name of (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione (CID 138807878) is (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione.

What is the SMILES notation for (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione?

The canonical SMILES for (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione is Cc1ccc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)CCC2)c(C)n1.

What is the InChIKey of (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione?

The InChIKey is KLXNFAKDYQCUMM-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H43N7O4S2/c1-22(2)18-27-34-42-30(21-49-34)33(46)40-28(19-25-10-6-5-7-11-25)35-41-29(20-48-35)32(45)37-15-9-17-43(16-8-12-31(44)39-27)36(47)26-14-13-23(3)38-24(26)4/h5-7,10-11,13-14,20-22,27-28H,8-9,12,15-19H2,1-4H3,(H,37,45)(H,39,44)(H,40,46)/t27-,28-/m0/s1.

What are the key properties of (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione?

(4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione has a molecular weight of 701.92 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-4-benzyl-14-(2,6-dimethylpyridine-3-carbonyl)-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione is sourced from PubChem (CID 138807878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).