(4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione

C34H36N6O5S2 — CID 138382793

About (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione

(4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione (PubChem CID 138382793) has the molecular formula C34H36N6O5S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione.

Molecular Properties

• Compound Name: (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
• PubChem CID: 138382793
• Molecular Formula: C34H36N6O5S2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.22
• IUPAC Name: (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
• SMILES: CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc3c(c2)CCO3)CCCNC(=O)c2csc1n2
• InChI: InChI=1S/C34H36N6O5S2/c1-20(2)29-33-38-25(18-47-33)30(42)35-12-6-13-40(34(44)23-9-10-27-22(16-23)11-14-45-27)17-28(41)36-24(15-21-7-4-3-5-8-21)32-37-26(19-46-32)31(43)39-29/h3-5,7-10,16,18-20,24,29H,6,11-15,17H2,1-2H3,(H,35,42)(H,36,41)(H,39,43)/t24-,29-/m0/s1
• InChIKey: ZVGDWMWTFNEZND-OUTSHDOLSA-N
• XLogP: 4.34
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The IUPAC name of (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione (CID 138382793) is (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione.

What is the SMILES notation for (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The canonical SMILES for (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione is CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc3c(c2)CCO3)CCCNC(=O)c2csc1n2.

What is the InChIKey of (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

The InChIKey is ZVGDWMWTFNEZND-OUTSHDOLSA-N. The full InChI is InChI=1S/C34H36N6O5S2/c1-20(2)29-33-38-25(18-47-33)30(42)35-12-6-13-40(34(44)23-9-10-27-22(16-23)11-14-45-27)17-28(41)36-24(15-21-7-4-3-5-8-21)32-37-26(19-46-32)31(43)39-29/h3-5,7-10,16,18-20,24,29H,6,11-15,17H2,1-2H3,(H,35,42)(H,36,41)(H,39,43)/t24-,29-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione?

(4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione has a molecular weight of 672.83 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-18-benzyl-14-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione is sourced from PubChem (CID 138382793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).