(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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)CN(C(=O)C2CCNCC2)CCCNC(=O)c2csc1n2.Cl
InChIInChI=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
InChIKeyVYPKCTWWWSGBMD-IKYJWWDVSA-N
MW674.29 g/mol
LogP3.51
Rot. Bonds4
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).
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Sources
- PubChem CID 154923851 — identifiers, structure, computed properties (public domain)
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