(4S,18S)-18-benzyl-14-(2-ethoxyacetyl)-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

C29H36N6O5S2 — CID 138381734

About (4S,18S)-18-benzyl-14-(2-ethoxyacetyl)-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-ethoxyacetyl)-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 138381734) has the molecular formula C29H36N6O5S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-14-(2-ethoxyacetyl)-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-ethoxyacetyl)-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: 138381734
• Molecular Formula: C29H36N6O5S2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.22
• IUPAC Name: (4S,18S)-18-benzyl-14-(2-ethoxyacetyl)-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: CCOCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1
• InChI: InChI=1S/C29H36N6O5S2/c1-4-40-15-24(37)35-12-8-11-30-26(38)21-16-42-29(33-21)25(18(2)3)34-27(39)22-17-41-28(32-22)20(31-23(36)14-35)13-19-9-6-5-7-10-19/h5-7,9-10,16-18,20,25H,4,8,11-15H2,1-3H3,(H,30,38)(H,31,36)(H,34,39)/t20-,25-/m0/s1
• InChIKey: RHFOMMFSULFXIH-CPJSRVTESA-N
• XLogP: 3.13
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	3.13
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-ethoxyacetyl)-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-ethoxyacetyl)-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 138381734) is (4S,18S)-18-benzyl-14-(2-ethoxyacetyl)-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-ethoxyacetyl)-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-ethoxyacetyl)-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 CCOCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1.

What is the InChIKey of (4S,18S)-18-benzyl-14-(2-ethoxyacetyl)-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 RHFOMMFSULFXIH-CPJSRVTESA-N. The full InChI is InChI=1S/C29H36N6O5S2/c1-4-40-15-24(37)35-12-8-11-30-26(38)21-16-42-29(33-21)25(18(2)3)34-27(39)22-17-41-28(32-22)20(31-23(36)14-35)13-19-9-6-5-7-10-19/h5-7,9-10,16-18,20,25H,4,8,11-15H2,1-3H3,(H,30,38)(H,31,36)(H,34,39)/t20-,25-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-14-(2-ethoxyacetyl)-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-ethoxyacetyl)-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 612.78 g/mol, XLogP of 3.13, 6 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-ethoxyacetyl)-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 138381734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).