(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
C34H45N7O5S — CID 154921692
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
SMILESCc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CN1CCCCC1)CCCC(=O)N[C@H]2Cc1ccccc1
InChIInChI=1S/C34H45N7O5S/c1-22(2)29-34-37-26(21-47-34)31(44)35-14-18-41(28(43)20-40-15-8-5-9-16-40)17-10-13-27(42)36-25(19-24-11-6-4-7-12-24)33-39-30(23(3)46-33)32(45)38-29/h4,6-7,11-12,21-22,25,29H,5,8-10,13-20H2,1-3H3,(H,35,44)(H,36,42)(H,38,45)/t25-,29?/m0/s1
InChIKeyABAAVYABXMLKMJ-GMMLNUAGSA-N
MW663.85 g/mol
LogP3.80
Rot. Bonds5
About (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione
(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione (PubChem CID 154921692) has the molecular formula C34H45N7O5S and a molecular weight of 663.85 g/mol. Its IUPAC name is (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione.
Molecular Properties
| Compound Name | (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione |
|---|---|
| PubChem CID | 154921692 |
| Molecular Formula | C34H45N7O5S |
| Molecular Weight | 663.85 g/mol |
| Exact Mass | 663.32 |
| IUPAC Name | (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione |
| SMILES | Cc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CN1CCCCC1)CCCC(=O)N[C@H]2Cc1ccccc1 |
| InChI | InChI=1S/C34H45N7O5S/c1-22(2)29-34-37-26(21-47-34)31(44)35-14-18-41(28(43)20-40-15-8-5-9-16-40)17-10-13-27(42)36-25(19-24-11-6-4-7-12-24)33-39-30(23(3)46-33)32(45)38-29/h4,6-7,11-12,21-22,25,29H,5,8-10,13-20H2,1-3H3,(H,35,44)(H,36,42)(H,38,45)/t25-,29?/m0/s1 |
| InChIKey | ABAAVYABXMLKMJ-GMMLNUAGSA-N |
| XLogP | 3.80 |
| TPSA | 149.77 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 663.85 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?
The IUPAC name of (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione (CID 154921692) is (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione.
What is the SMILES notation for (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?
The canonical SMILES for (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione is Cc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CN1CCCCC1)CCCC(=O)N[C@H]2Cc1ccccc1.
What is the InChIKey of (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?
The InChIKey is ABAAVYABXMLKMJ-GMMLNUAGSA-N. The full InChI is InChI=1S/C34H45N7O5S/c1-22(2)29-34-37-26(21-47-34)31(44)35-14-18-41(28(43)20-40-15-8-5-9-16-40)17-10-13-27(42)36-25(19-24-11-6-4-7-12-24)33-39-30(23(3)46-33)32(45)38-29/h4,6-7,11-12,21-22,25,29H,5,8-10,13-20H2,1-3H3,(H,35,44)(H,36,42)(H,38,45)/t25-,29?/m0/s1.
What are the key properties of (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione?
(19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione has a molecular weight of 663.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-benzyl-22-methyl-13-(2-piperidin-1-ylacetyl)-4-propan-2-yl-21-oxa-6-thia-3,10,13,18,23,24-hexazatricyclo[18.2.1.15,8]tetracosa-1(22),5(24),7,20(23)-tetraene-2,9,17-trione is sourced from PubChem (CID 154921692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154921692 — identifiers, structure, computed properties (public domain)
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