(2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C29H36N8O4S — CID 131890405

IUPAC(2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCc1ncsc1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1
InChIInChI=1S/C29H36N8O4S/c1-17(2)26-29(41)32-22(11-19-7-5-4-6-8-19)27(39)30-13-20-14-37(35-34-20)21-12-23(28(40)33-26)36(15-21)25(38)10-9-24-18(3)31-16-42-24/h4-8,14,16-17,21-23,26H,9-13,15H2,1-3H3,(H,30,39)(H,32,41)(H,33,40)/t21-,22+,23-,26-/m0/s1
InChIKeyWAQMDYIMSPQTSI-LNEBKTTKSA-N
MW592.73 g/mol
LogP1.32
Rot. Bonds6

About (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131890405) has the molecular formula C29H36N8O4S and a molecular weight of 592.73 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

Compound Name(2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
PubChem CID131890405
Molecular FormulaC29H36N8O4S
Molecular Weight592.73 g/mol
Exact Mass592.26
IUPAC Name(2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCc1ncsc1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1
InChIInChI=1S/C29H36N8O4S/c1-17(2)26-29(41)32-22(11-19-7-5-4-6-8-19)27(39)30-13-20-14-37(35-34-20)21-12-23(28(40)33-26)36(15-21)25(38)10-9-24-18(3)31-16-42-24/h4-8,14,16-17,21-23,26H,9-13,15H2,1-3H3,(H,30,39)(H,32,41)(H,33,40)/t21-,22+,23-,26-/m0/s1
InChIKeyWAQMDYIMSPQTSI-LNEBKTTKSA-N
XLogP1.32
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131890405) is (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.
What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is Cc1ncsc1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1.
What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The InChIKey is WAQMDYIMSPQTSI-LNEBKTTKSA-N. The full InChI is InChI=1S/C29H36N8O4S/c1-17(2)26-29(41)32-22(11-19-7-5-4-6-8-19)27(39)30-13-20-14-37(35-34-20)21-12-23(28(40)33-26)36(15-21)25(38)10-9-24-18(3)31-16-42-24/h4-8,14,16-17,21-23,26H,9-13,15H2,1-3H3,(H,30,39)(H,32,41)(H,33,40)/t21-,22+,23-,26-/m0/s1.
What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
(2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 592.73 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11R)-11-benzyl-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131890405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).