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

C29H32N8O4S — CID 131934253

About (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131934253) has the molecular formula C29H32N8O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• PubChem CID: 131934253
• Molecular Formula: C29H32N8O4S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.23
• IUPAC Name: (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2cc3sccc3[nH]2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C29H32N8O4S/c1-16(2)25-28(40)32-21(10-17-6-4-3-5-7-17)26(38)30-13-18-14-37(35-34-18)19-11-23(27(39)33-25)36(15-19)29(41)22-12-24-20(31-22)8-9-42-24/h3-9,12,14,16,19,21,23,25,31H,10-11,13,15H2,1-2H3,(H,30,38)(H,32,40)(H,33,39)/t19-,21+,23-,25-/m0/s1
• InChIKey: NEFKLEAMEOLAMF-PYTYSOFPSA-N
• XLogP: 1.77
• TPSA: 154.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131934253) is (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2cc3sccc3[nH]2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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 NEFKLEAMEOLAMF-PYTYSOFPSA-N. The full InChI is InChI=1S/C29H32N8O4S/c1-16(2)25-28(40)32-21(10-17-6-4-3-5-7-17)26(38)30-13-18-14-37(35-34-18)19-11-23(27(39)33-25)36(15-19)29(41)22-12-24-20(31-22)8-9-42-24/h3-9,12,14,16,19,21,23,25,31H,10-11,13,15H2,1-2H3,(H,30,38)(H,32,40)(H,33,39)/t19-,21+,23-,25-/m0/s1.

What are the key properties of (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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 588.69 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11R)-11-benzyl-8-propan-2-yl-4-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-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 131934253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).