(11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C36H39N11O5 — CID 166646788

About (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 166646788) has the molecular formula C36H39N11O5 and a molecular weight of 705.78 g/mol. Its IUPAC name is (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 166646788
• Molecular Formula: C36H39N11O5
• Molecular Weight: 705.78 g/mol
• Exact Mass: 705.31
• IUPAC Name: (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1cc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@H](CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)CO3
• InChI: InChI=1S/C36H39N11O5/c1-5-44-17-19(3)12-27(44)33(50)42-36-40-25-15-22(32(38)49)16-29-30(25)47(36)23(18-52-29)8-7-11-45-26-10-9-21(31(37)48)14-24(26)39-35(45)41-34(51)28-13-20(4)43-46(28)6-2/h9-10,12-17,23H,5-8,11,18H2,1-4H3,(H2,37,48)(H2,38,49)(H,39,41,51)(H,40,42,50)/t23-/m1/s1
• InChIKey: DGVAYVBHFQJWEK-HSZRJFAPSA-N
• XLogP: 4.16
• TPSA: 212.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.78
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 166646788) is (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1cc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@H](CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21)CO3.

What is the InChIKey of (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is DGVAYVBHFQJWEK-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H39N11O5/c1-5-44-17-19(3)12-27(44)33(50)42-36-40-25-15-22(32(38)49)16-29-30(25)47(36)23(18-52-29)8-7-11-45-26-10-9-21(31(37)48)14-24(26)39-35(45)41-34(51)28-13-20(4)43-46(28)6-2/h9-10,12-17,23H,5-8,11,18H2,1-4H3,(H2,37,48)(H2,38,49)(H,39,41,51)(H,40,42,50)/t23-/m1/s1.

What are the key properties of (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 705.78 g/mol, XLogP of 4.16, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-2-[(1-ethyl-4-methylpyrrole-2-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 166646788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).