(4S,18S)-14-acetyl-18-benzyl-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

C27H32N6O4S2 — CID 138386463

About (4S,18S)-14-acetyl-18-benzyl-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)-14-acetyl-18-benzyl-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 138386463) has the molecular formula C27H32N6O4S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is (4S,18S)-14-acetyl-18-benzyl-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)-14-acetyl-18-benzyl-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: 138386463
• Molecular Formula: C27H32N6O4S2
• Molecular Weight: 568.73 g/mol
• Exact Mass: 568.19
• IUPAC Name: (4S,18S)-14-acetyl-18-benzyl-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(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1
• InChI: InChI=1S/C27H32N6O4S2/c1-16(2)23-27-31-20(14-39-27)24(36)28-10-7-11-33(17(3)34)13-22(35)29-19(12-18-8-5-4-6-9-18)26-30-21(15-38-26)25(37)32-23/h4-6,8-9,14-16,19,23H,7,10-13H2,1-3H3,(H,28,36)(H,29,35)(H,32,37)/t19-,23-/m0/s1
• InChIKey: YQVJTDDGZRYUDN-CVDCTZTESA-N
• XLogP: 3.11
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.73
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,18S)-14-acetyl-18-benzyl-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)-14-acetyl-18-benzyl-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 138386463) is (4S,18S)-14-acetyl-18-benzyl-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)-14-acetyl-18-benzyl-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)-14-acetyl-18-benzyl-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(=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)-14-acetyl-18-benzyl-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 YQVJTDDGZRYUDN-CVDCTZTESA-N. The full InChI is InChI=1S/C27H32N6O4S2/c1-16(2)23-27-31-20(14-39-27)24(36)28-10-7-11-33(17(3)34)13-22(35)29-19(12-18-8-5-4-6-9-18)26-30-21(15-38-26)25(37)32-23/h4-6,8-9,14-16,19,23H,7,10-13H2,1-3H3,(H,28,36)(H,29,35)(H,32,37)/t19-,23-/m0/s1.

What are the key properties of (4S,18S)-14-acetyl-18-benzyl-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)-14-acetyl-18-benzyl-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 568.73 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,18S)-14-acetyl-18-benzyl-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 138386463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).