(4S,18S)-18-benzyl-14-(1H-imidazole-2-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

C29H32N8O4S2 — CID 138384846

About (4S,18S)-18-benzyl-14-(1H-imidazole-2-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-(1H-imidazole-2-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 138384846) has the molecular formula C29H32N8O4S2 and a molecular weight of 620.76 g/mol. Its IUPAC name is (4S,18S)-18-benzyl-14-(1H-imidazole-2-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-(1H-imidazole-2-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: 138384846
• Molecular Formula: C29H32N8O4S2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.20
• IUPAC Name: (4S,18S)-18-benzyl-14-(1H-imidazole-2-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)c2ncc[nH]2)CCCNC(=O)c2csc1n2
• InChI: InChI=1S/C29H32N8O4S2/c1-17(2)23-28-35-20(15-43-28)25(39)32-9-6-12-37(29(41)24-30-10-11-31-24)14-22(38)33-19(13-18-7-4-3-5-8-18)27-34-21(16-42-27)26(40)36-23/h3-5,7-8,10-11,15-17,19,23H,6,9,12-14H2,1-2H3,(H,30,31)(H,32,39)(H,33,38)(H,36,40)/t19-,23-/m0/s1
• InChIKey: SMVBKDVNRKUHOS-CVDCTZTESA-N
• XLogP: 3.13
• TPSA: 162.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-18-benzyl-14-(1H-imidazole-2-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-(1H-imidazole-2-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 138384846) is (4S,18S)-18-benzyl-14-(1H-imidazole-2-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-(1H-imidazole-2-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-(1H-imidazole-2-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)c2ncc[nH]2)CCCNC(=O)c2csc1n2.

What is the InChIKey of (4S,18S)-18-benzyl-14-(1H-imidazole-2-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 SMVBKDVNRKUHOS-CVDCTZTESA-N. The full InChI is InChI=1S/C29H32N8O4S2/c1-17(2)23-28-35-20(15-43-28)25(39)32-9-6-12-37(29(41)24-30-10-11-31-24)14-22(38)33-19(13-18-7-4-3-5-8-18)27-34-21(16-42-27)26(40)36-23/h3-5,7-8,10-11,15-17,19,23H,6,9,12-14H2,1-2H3,(H,30,31)(H,32,39)(H,33,38)(H,36,40)/t19-,23-/m0/s1.

What are the key properties of (4S,18S)-18-benzyl-14-(1H-imidazole-2-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-(1H-imidazole-2-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 620.76 g/mol, XLogP of 3.13, 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-14-(1H-imidazole-2-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 138384846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).