(4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride
C29H36ClN7O5S — CID 154923258
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride
SMILESCC(C)[C@@H]1NC(=O)CN(C(=O)[C@@H]2CCCN2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl
InChIInChI=1S/C29H35N7O5S.ClH/c1-17(2)24-28-34-22(16-42-28)26(39)32-20(13-18-7-4-3-5-8-18)27-33-21(15-41-27)25(38)31-11-12-36(14-23(37)35-24)29(40)19-9-6-10-30-19;/h3-5,7-8,15-17,19-20,24,30H,6,9-14H2,1-2H3,(H,31,38)(H,32,39)(H,35,37);1H/t19-,20-,24-;/m0./s1
InChIKeyBBNHWAIDBFCCAG-GWCCHDLDSA-N
MW630.17 g/mol
LogP2.40
Rot. Bonds4
About (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride
(4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride (PubChem CID 154923258) has the molecular formula C29H36ClN7O5S and a molecular weight of 630.17 g/mol. Its IUPAC name is (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride.
Molecular Properties
| Compound Name | (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride |
|---|---|
| PubChem CID | 154923258 |
| Molecular Formula | C29H36ClN7O5S |
| Molecular Weight | 630.17 g/mol |
| Exact Mass | 629.22 |
| IUPAC Name | (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride |
| SMILES | CC(C)[C@@H]1NC(=O)CN(C(=O)[C@@H]2CCCN2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl |
| InChI | InChI=1S/C29H35N7O5S.ClH/c1-17(2)24-28-34-22(16-42-28)26(39)32-20(13-18-7-4-3-5-8-18)27-33-21(15-41-27)25(38)31-11-12-36(14-23(37)35-24)29(40)19-9-6-10-30-19;/h3-5,7-8,15-17,19-20,24,30H,6,9-14H2,1-2H3,(H,31,38)(H,32,39)(H,35,37);1H/t19-,20-,24-;/m0./s1 |
| InChIKey | BBNHWAIDBFCCAG-GWCCHDLDSA-N |
| XLogP | 2.40 |
| TPSA | 158.56 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 | 630.17 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride?
The IUPAC name of (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride (CID 154923258) is (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride.
What is the SMILES notation for (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride?
The canonical SMILES for (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride is CC(C)[C@@H]1NC(=O)CN(C(=O)[C@@H]2CCCN2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2.Cl.
What is the InChIKey of (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride?
The InChIKey is BBNHWAIDBFCCAG-GWCCHDLDSA-N. The full InChI is InChI=1S/C29H35N7O5S.ClH/c1-17(2)24-28-34-22(16-42-28)26(39)32-20(13-18-7-4-3-5-8-18)27-33-21(15-41-27)25(38)31-11-12-36(14-23(37)35-24)29(40)19-9-6-10-30-19;/h3-5,7-8,15-17,19-20,24,30H,6,9-14H2,1-2H3,(H,31,38)(H,32,39)(H,35,37);1H/t19-,20-,24-;/m0./s1.
What are the key properties of (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride?
(4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride has a molecular weight of 630.17 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,17S)-4-benzyl-17-propan-2-yl-13-[(2S)-pyrrolidine-2-carbonyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione;hydrochloride is sourced from PubChem (CID 154923258), 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 154923258 — 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.