[1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea

C58H70N10O4 — CID 78079931

About [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea

[1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 78079931) has the molecular formula C58H70N10O4 and a molecular weight of 971.26 g/mol. Its IUPAC name is [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea
• PubChem CID: 78079931
• Molecular Formula: C58H70N10O4
• Molecular Weight: 971.26 g/mol
• Exact Mass: 970.56
• IUPAC Name: [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea
• SMILES: CC(C)C(NC(N)=O)C(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc(C8CC9CCCCC9N8C(=O)C(NC(N)=O)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)CC2CCCCC21
• InChI: InChI=1S/C58H70N10O4/c1-31(2)51(65-57(59)71)55(69)67-47-11-7-5-9-39(47)29-49(67)53-61-43-23-21-37(27-45(43)63-53)41-25-33-13-17-35(41)19-15-34-14-18-36(20-16-33)42(26-34)38-22-24-44-46(28-38)64-54(62-44)50-30-40-10-6-8-12-48(40)68(50)56(70)52(32(3)4)66-58(60)72/h13-14,17-18,21-28,31-32,39-40,47-52H,5-12,15-16,19-20,29-30H2,1-4H3,(H,61,63)(H,62,64)(H3,59,65,71)(H3,60,66,72)
• InChIKey: VYPBNIRJKFXQNJ-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 208.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.26
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea?

The IUPAC name of [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea (CID 78079931) is [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea?

The canonical SMILES for [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea is CC(C)C(NC(N)=O)C(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc(C8CC9CCCCC9N8C(=O)C(NC(N)=O)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)CC2CCCCC21.

What is the InChIKey of [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea?

The InChIKey is VYPBNIRJKFXQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N10O4/c1-31(2)51(65-57(59)71)55(69)67-47-11-7-5-9-39(47)29-49(67)53-61-43-23-21-37(27-45(43)63-53)41-25-33-13-17-35(41)19-15-34-14-18-36(20-16-33)42(26-34)38-22-24-44-46(28-38)64-54(62-44)50-30-40-10-6-8-12-48(40)68(50)56(70)52(32(3)4)66-58(60)72/h13-14,17-18,21-28,31-32,39-40,47-52H,5-12,15-16,19-20,29-30H2,1-4H3,(H,61,63)(H,62,64)(H3,59,65,71)(H3,60,66,72).

What are the key properties of [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea?

[1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 971.26 g/mol, XLogP of 9.71, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[11-[2-[1-[2-(carbamoylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 78079931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).