(4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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

C32H36N8O4S2 — CID 138809197

About (4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 138809197) has the molecular formula C32H36N8O4S2 and a molecular weight of 660.83 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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: 138809197
• Molecular Formula: C32H36N8O4S2
• Molecular Weight: 660.83 g/mol
• Exact Mass: 660.23
• IUPAC Name: (4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)c2n[nH]c3c2CCC3)CCCNC(=O)c2csc1n2
• InChI: InChI=1S/C32H36N8O4S2/c1-18(2)26-31-36-23(16-46-31)28(42)33-12-7-13-40(32(44)27-20-10-6-11-21(20)38-39-27)15-25(41)34-22(14-19-8-4-3-5-9-19)30-35-24(17-45-30)29(43)37-26/h3-5,8-9,16-18,22,26H,6-7,10-15H2,1-2H3,(H,33,42)(H,34,41)(H,37,43)(H,38,39)/t22-,26-/m0/s1
• InChIKey: NMYXQPZCOJYFGL-NVQXNPDNSA-N
• XLogP: 3.61
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.83
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 138809197) is (4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)c2n[nH]c3c2CCC3)CCCNC(=O)c2csc1n2.

What is the InChIKey of (4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 NMYXQPZCOJYFGL-NVQXNPDNSA-N. The full InChI is InChI=1S/C32H36N8O4S2/c1-18(2)26-31-36-23(16-46-31)28(42)33-12-7-13-40(32(44)27-20-10-6-11-21(20)38-39-27)15-25(41)34-22(14-19-8-4-3-5-9-19)30-35-24(17-45-30)29(43)37-26/h3-5,8-9,16-18,22,26H,6-7,10-15H2,1-2H3,(H,33,42)(H,34,41)(H,37,43)(H,38,39)/t22-,26-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 660.83 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-18-benzyl-4-propan-2-yl-14-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 138809197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).