(4S,13S,19S)-4-benzyl-15-(1H-indole-5-carbonyl)-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

C38H45N9O4S — CID 135101567

About (4S,13S,19S)-4-benzyl-15-(1H-indole-5-carbonyl)-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-(1H-indole-5-carbonyl)-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 135101567) has the molecular formula C38H45N9O4S and a molecular weight of 723.90 g/mol. Its IUPAC name is (4S,13S,19S)-4-benzyl-15-(1H-indole-5-carbonyl)-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-(1H-indole-5-carbonyl)-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: 135101567
• Molecular Formula: C38H45N9O4S
• Molecular Weight: 723.90 g/mol
• Exact Mass: 723.33
• IUPAC Name: (4S,13S,19S)-4-benzyl-15-(1H-indole-5-carbonyl)-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)c1ccc3[nH]ccc3c1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1
• InChI: InChI=1S/C38H45N9O4S/c1-22(2)15-30-37-44-32(21-52-37)36(50)43-29(16-25-9-7-6-8-10-25)35-40-24(5)45-47(35)20-34(49)42-31(23(3)4)18-46(19-33(48)41-30)38(51)27-11-12-28-26(17-27)13-14-39-28/h6-14,17,21-23,29-31,39H,15-16,18-20H2,1-5H3,(H,41,48)(H,42,49)(H,43,50)/t29-,30-,31+/m0/s1
• InChIKey: DHNFCWWDSMEVLG-RWSKJCERSA-N
• XLogP: 4.74
• TPSA: 167.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.90
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,13S,19S)-4-benzyl-15-(1H-indole-5-carbonyl)-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-(1H-indole-5-carbonyl)-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 135101567) is (4S,13S,19S)-4-benzyl-15-(1H-indole-5-carbonyl)-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-(1H-indole-5-carbonyl)-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-(1H-indole-5-carbonyl)-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)c1ccc3[nH]ccc3c1)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-(1H-indole-5-carbonyl)-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 DHNFCWWDSMEVLG-RWSKJCERSA-N. The full InChI is InChI=1S/C38H45N9O4S/c1-22(2)15-30-37-44-32(21-52-37)36(50)43-29(16-25-9-7-6-8-10-25)35-40-24(5)45-47(35)20-34(49)42-31(23(3)4)18-46(19-33(48)41-30)38(51)27-11-12-28-26(17-27)13-14-39-28/h6-14,17,21-23,29-31,39H,15-16,18-20H2,1-5H3,(H,41,48)(H,42,49)(H,43,50)/t29-,30-,31+/m0/s1.

What are the key properties of (4S,13S,19S)-4-benzyl-15-(1H-indole-5-carbonyl)-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-(1H-indole-5-carbonyl)-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 723.90 g/mol, XLogP of 4.74, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,13S,19S)-4-benzyl-15-(1H-indole-5-carbonyl)-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 135101567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).