1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea

C58H66N10O4 — CID 89255030

About 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea

1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea (PubChem CID 89255030) has the molecular formula C58H66N10O4 and a molecular weight of 967.23 g/mol. Its IUPAC name is 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea.

Molecular Properties

• Compound Name: 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea
• PubChem CID: 89255030
• Molecular Formula: C58H66N10O4
• Molecular Weight: 967.23 g/mol
• Exact Mass: 966.53
• IUPAC Name: 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea
• SMILES: CNC(=O)N[C@@H]1C(=O)N2[C@H](c3nc4ccc(-c5cc6ccc5CCc5ccc(c(-c7ccc8nc([C@@H]9C[C@@H]%10CCCC%11C(C)[C@H](NC(=O)NC)C(=O)N9[C@@H]%11%10)[nH]c8c7)c5)CC6)cc4[nH]3)C[C@@H]3CCCC(C1C)[C@@H]32
• InChI: InChI=1S/C58H66N10O4/c1-29-39-9-5-7-37-27-47(67(51(37)39)55(69)49(29)65-57(71)59-3)53-61-43-21-19-35(25-45(43)63-53)41-23-31-11-15-33(41)17-13-32-12-16-34(18-14-31)42(24-32)36-20-22-44-46(26-36)64-54(62-44)48-28-38-8-6-10-40-30(2)50(66-58(72)60-4)56(70)68(48)52(38)40/h11-12,15-16,19-26,29-30,37-40,47-52H,5-10,13-14,17-18,27-28H2,1-4H3,(H,61,63)(H,62,64)(H2,59,65,71)(H2,60,66,72)/t29?,30?,37-,38-,39?,40?,47-,48-,49-,50-,51+,52+/m0/s1
• InChIKey: QQZOOHNZKBXAAF-CKEBCPKHSA-N
• XLogP: 8.67
• TPSA: 180.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.23
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea?

The IUPAC name of 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea (CID 89255030) is 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea.

What is the SMILES notation for 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea?

The canonical SMILES for 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea is CNC(=O)N[C@@H]1C(=O)N2[C@H](c3nc4ccc(-c5cc6ccc5CCc5ccc(c(-c7ccc8nc([C@@H]9C[C@@H]%10CCCC%11C(C)[C@H](NC(=O)NC)C(=O)N9[C@@H]%11%10)[nH]c8c7)c5)CC6)cc4[nH]3)C[C@@H]3CCCC(C1C)[C@@H]32.

What is the InChIKey of 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea?

The InChIKey is QQZOOHNZKBXAAF-CKEBCPKHSA-N. The full InChI is InChI=1S/C58H66N10O4/c1-29-39-9-5-7-37-27-47(67(51(37)39)55(69)49(29)65-57(71)59-3)53-61-43-21-19-35(25-45(43)63-53)41-23-31-11-15-33(41)17-13-32-12-16-34(18-14-31)42(24-32)36-20-22-44-46(26-36)64-54(62-44)48-28-38-8-6-10-40-30(2)50(66-58(72)60-4)56(70)68(48)52(38)40/h11-12,15-16,19-26,29-30,37-40,47-52H,5-10,13-14,17-18,27-28H2,1-4H3,(H,61,63)(H,62,64)(H2,59,65,71)(H2,60,66,72)/t29?,30?,37-,38-,39?,40?,47-,48-,49-,50-,51+,52+/m0/s1.

What are the key properties of 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea?

1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea has a molecular weight of 967.23 g/mol, XLogP of 8.67, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[(2S,4S,10S,12R)-9-methyl-2-[6-[11-[2-[(2S,4S,10S,12R)-9-methyl-10-(methylcarbamoylamino)-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-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]-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]urea is sourced from PubChem (CID 89255030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).