(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride
C30H38ClN7O4S2 — CID 154923436
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)CN(C(=O)[C@H]2CCCN2)CCCNC(=O)c2csc1n2.Cl
InChIInChI=1S/C30H37N7O4S2.ClH/c1-18(2)25-29-35-22(16-43-29)26(39)32-12-7-13-37(30(41)20-10-6-11-31-20)15-24(38)33-21(14-19-8-4-3-5-9-19)28-34-23(17-42-28)27(40)36-25;/h3-5,8-9,16-18,20-21,25,31H,6-7,10-15H2,1-2H3,(H,32,39)(H,33,38)(H,36,40);1H/t20-,21?,25+;/m1./s1
InChIKeyIFXJUFWHGDBSQZ-HDXSQIHQSA-N
MW660.27 g/mol
LogP3.26
Rot. Bonds4
About (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride
(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride (PubChem CID 154923436) has the molecular formula C30H38ClN7O4S2 and a molecular weight of 660.27 g/mol. Its IUPAC name is (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride.
Molecular Properties
| Compound Name | (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride |
|---|---|
| PubChem CID | 154923436 |
| Molecular Formula | C30H38ClN7O4S2 |
| Molecular Weight | 660.27 g/mol |
| Exact Mass | 659.21 |
| IUPAC Name | (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride |
| SMILES | CC(C)[C@@H]1NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)CN(C(=O)[C@H]2CCCN2)CCCNC(=O)c2csc1n2.Cl |
| InChI | InChI=1S/C30H37N7O4S2.ClH/c1-18(2)25-29-35-22(16-43-29)26(39)32-12-7-13-37(30(41)20-10-6-11-31-20)15-24(38)33-21(14-19-8-4-3-5-9-19)28-34-23(17-42-28)27(40)36-25;/h3-5,8-9,16-18,20-21,25,31H,6-7,10-15H2,1-2H3,(H,32,39)(H,33,38)(H,36,40);1H/t20-,21?,25+;/m1./s1 |
| InChIKey | IFXJUFWHGDBSQZ-HDXSQIHQSA-N |
| XLogP | 3.26 |
| TPSA | 145.42 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 660.27 |
| LogP ≤ 5 | 3.26 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride?
The IUPAC name of (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride (CID 154923436) is (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride.
What is the SMILES notation for (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride?
The canonical SMILES for (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride is CC(C)[C@@H]1NC(=O)c2csc(n2)C(Cc2ccccc2)NC(=O)CN(C(=O)[C@H]2CCCN2)CCCNC(=O)c2csc1n2.Cl.
What is the InChIKey of (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride?
The InChIKey is IFXJUFWHGDBSQZ-HDXSQIHQSA-N. The full InChI is InChI=1S/C30H37N7O4S2.ClH/c1-18(2)25-29-35-22(16-43-29)26(39)32-12-7-13-37(30(41)20-10-6-11-31-20)15-24(38)33-21(14-19-8-4-3-5-9-19)28-34-23(17-42-28)27(40)36-25;/h3-5,8-9,16-18,20-21,25,31H,6-7,10-15H2,1-2H3,(H,32,39)(H,33,38)(H,36,40);1H/t20-,21?,25+;/m1./s1.
What are the key properties of (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride?
(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride has a molecular weight of 660.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-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;hydrochloride is sourced from PubChem (CID 154923436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 154923436 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.