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

C36H39N11O5 — CID 157147858

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

(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 157147858) has the molecular formula C36H39N11O5 and a molecular weight of 705.78 g/mol. Its IUPAC name is (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-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: (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 157147858
• Molecular Formula: C36H39N11O5
• Molecular Weight: 705.78 g/mol
• Exact Mass: 705.31
• IUPAC Name: (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)ccc2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
• InChI: InChI=1S/C36H39N11O5/c1-5-45-27(12-19(3)42-45)29(48)17-31-39-24-14-21(33(37)49)9-10-26(24)44(31)11-7-8-23-18-52-30-16-22(34(38)50)15-25-32(30)47(23)36(40-25)41-35(51)28-13-20(4)43-46(28)6-2/h9-10,12-16,23H,5-8,11,17-18H2,1-4H3,(H2,37,49)(H2,38,50)(H,40,41,51)/t23-/m0/s1
• InChIKey: AKXHYSVOHLAALX-QHCPKHFHSA-N
• XLogP: 3.73
• TPSA: 212.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.78
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-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 (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 157147858) is (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-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 (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-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 (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Cc1nc2cc(C(N)=O)ccc2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.

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

The InChIKey is AKXHYSVOHLAALX-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H39N11O5/c1-5-45-27(12-19(3)42-45)29(48)17-31-39-24-14-21(33(37)49)9-10-26(24)44(31)11-7-8-23-18-52-30-16-22(34(38)50)15-25-32(30)47(23)36(40-25)41-35(51)28-13-20(4)43-46(28)6-2/h9-10,12-16,23H,5-8,11,17-18H2,1-4H3,(H2,37,49)(H2,38,50)(H,40,41,51)/t23-/m0/s1.

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

(11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-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 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[3-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-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 157147858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).