(4S)-18-benzyl-14-(piperidine-4-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;hydrochloride

C31H40ClN7O4S2 — CID 154923851

About (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride

(4S)-18-benzyl-14-(piperidine-4-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;hydrochloride (PubChem CID 154923851) has the molecular formula C31H40ClN7O4S2 and a molecular weight of 674.29 g/mol. Its IUPAC name is (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride.

Molecular Properties

• Compound Name: (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride
• PubChem CID: 154923851
• Molecular Formula: C31H40ClN7O4S2
• Molecular Weight: 674.29 g/mol
• Exact Mass: 673.23
• IUPAC Name: (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride
• SMILES: CC(C)[C@@H]1NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)CN(C(=O)C2CCNCC2)CCCNC(=O)c2csc1n2.Cl
• InChI: InChI=1S/C31H39N7O4S2.ClH/c1-19(2)26-30-36-23(17-44-30)27(40)33-11-6-14-38(31(42)21-9-12-32-13-10-21)16-25(39)34-22(15-20-7-4-3-5-8-20)29-35-24(18-43-29)28(41)37-26;/h3-5,7-8,17-19,21-22,26,32H,6,9-16H2,1-2H3,(H,33,40)(H,34,39)(H,37,41);1H/t22?,26-;/m0./s1
• InChIKey: VYPKCTWWWSGBMD-IKYJWWDVSA-N
• XLogP: 3.51
• TPSA: 145.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.29
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride?

The IUPAC name of (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride (CID 154923851) is (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride.

What is the SMILES notation for (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride?

The canonical SMILES for (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride is CC(C)[C@@H]1NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)CN(C(=O)C2CCNCC2)CCCNC(=O)c2csc1n2.Cl.

What is the InChIKey of (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride?

The InChIKey is VYPKCTWWWSGBMD-IKYJWWDVSA-N. The full InChI is InChI=1S/C31H39N7O4S2.ClH/c1-19(2)26-30-36-23(17-44-30)27(40)33-11-6-14-38(31(42)21-9-12-32-13-10-21)16-25(39)34-22(15-20-7-4-3-5-8-20)29-35-24(18-43-29)28(41)37-26;/h3-5,7-8,17-19,21-22,26,32H,6,9-16H2,1-2H3,(H,33,40)(H,34,39)(H,37,41);1H/t22?,26-;/m0./s1.

What are the key properties of (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride?

(4S)-18-benzyl-14-(piperidine-4-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;hydrochloride has a molecular weight of 674.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-18-benzyl-14-(piperidine-4-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;hydrochloride is sourced from PubChem (CID 154923851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).