(4S,13S,19S)-4-benzyl-15-(2-hydroxyacetyl)-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

C31H42N8O5S — CID 135096893

About (4S,13S,19S)-4-benzyl-15-(2-hydroxyacetyl)-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-hydroxyacetyl)-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 135096893) has the molecular formula C31H42N8O5S and a molecular weight of 638.80 g/mol. Its IUPAC name is (4S,13S,19S)-4-benzyl-15-(2-hydroxyacetyl)-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-hydroxyacetyl)-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: 135096893
• Molecular Formula: C31H42N8O5S
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.30
• IUPAC Name: (4S,13S,19S)-4-benzyl-15-(2-hydroxyacetyl)-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)CO)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1
• InChI: InChI=1S/C31H42N8O5S/c1-18(2)11-23-31-36-25(17-45-31)30(44)35-22(12-21-9-7-6-8-10-21)29-32-20(5)37-39(29)15-27(42)34-24(19(3)4)13-38(28(43)16-40)14-26(41)33-23/h6-10,17-19,22-24,40H,11-16H2,1-5H3,(H,33,41)(H,34,42)(H,35,44)/t22-,23-,24+/m0/s1
• InChIKey: PRPYDTZHTFZYDC-KMDXXIMOSA-N
• XLogP: 1.94
• TPSA: 171.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,13S,19S)-4-benzyl-15-(2-hydroxyacetyl)-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-hydroxyacetyl)-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 135096893) is (4S,13S,19S)-4-benzyl-15-(2-hydroxyacetyl)-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-hydroxyacetyl)-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-hydroxyacetyl)-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)CO)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-hydroxyacetyl)-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 PRPYDTZHTFZYDC-KMDXXIMOSA-N. The full InChI is InChI=1S/C31H42N8O5S/c1-18(2)11-23-31-36-25(17-45-31)30(44)35-22(12-21-9-7-6-8-10-21)29-32-20(5)37-39(29)15-27(42)34-24(19(3)4)13-38(28(43)16-40)14-26(41)33-23/h6-10,17-19,22-24,40H,11-16H2,1-5H3,(H,33,41)(H,34,42)(H,35,44)/t22-,23-,24+/m0/s1.

What are the key properties of (4S,13S,19S)-4-benzyl-15-(2-hydroxyacetyl)-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-hydroxyacetyl)-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 638.80 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,13S,19S)-4-benzyl-15-(2-hydroxyacetyl)-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 135096893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).