3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea

C62H82N10O4 — CID 89254956

IUPAC3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea
SMILESC/C=C1\C=C(\c2ccc3nc([C@@H]4C[C@@H]5CCCC6C(C)[C@H](NC(=O)N(C)C)C(=O)N4[C@@H]65)[nH]c3c2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc3nc([C@@H]4C[C@@H]5CCCC6C(C)[C@H](NC(=O)N(C)C)C(=O)N4[C@@H]65)[nH]c3c2)CC1
InChIInChI=1S/C62H82N10O4/c1-11-38-21-23-39(35(4)40-24-26-47-49(29-40)65-57(63-47)51-31-42-14-12-16-44-36(5)53(67-61(75)69(7)8)59(73)71(51)55(42)44)22-19-33(2)18-20-34(3)46(28-38)41-25-27-48-50(30-41)66-58(64-48)52-32-43-15-13-17-45-37(6)54(68-62(76)70(9)10)60(74)72(52)56(43)45/h11,19,22,24-30,33-34,36-37,42-45,51-56H,12-18,20-21,23,31-32H2,1-10H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/b22-19-,38-11-,39-35-,46-28+/t33-,34-,36?,37?,42+,43+,44?,45?,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyBEMYIFCKGUOKGN-HNJKLGJQSA-N
MW1031.40 g/mol
LogP11.34
Rot. Bonds6

About 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea

3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea (PubChem CID 89254956) has the molecular formula C62H82N10O4 and a molecular weight of 1031.40 g/mol. Its IUPAC name is 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea
PubChem CID89254956
Molecular FormulaC62H82N10O4
Molecular Weight1031.40 g/mol
Exact Mass1030.65
IUPAC Name3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea
SMILESC/C=C1\C=C(\c2ccc3nc([C@@H]4C[C@@H]5CCCC6C(C)[C@H](NC(=O)N(C)C)C(=O)N4[C@@H]65)[nH]c3c2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc3nc([C@@H]4C[C@@H]5CCCC6C(C)[C@H](NC(=O)N(C)C)C(=O)N4[C@@H]65)[nH]c3c2)CC1
InChIInChI=1S/C62H82N10O4/c1-11-38-21-23-39(35(4)40-24-26-47-49(29-40)65-57(63-47)51-31-42-14-12-16-44-36(5)53(67-61(75)69(7)8)59(73)71(51)55(42)44)22-19-33(2)18-20-34(3)46(28-38)41-25-27-48-50(30-41)66-58(64-48)52-32-43-15-13-17-45-37(6)54(68-62(76)70(9)10)60(74)72(52)56(43)45/h11,19,22,24-30,33-34,36-37,42-45,51-56H,12-18,20-21,23,31-32H2,1-10H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/b22-19-,38-11-,39-35-,46-28+/t33-,34-,36?,37?,42+,43+,44?,45?,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyBEMYIFCKGUOKGN-HNJKLGJQSA-N
XLogP11.34
TPSA162.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.40
LogP ≤ 511.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea (CID 89254956) is 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea is C/C=C1\C=C(\c2ccc3nc([C@@H]4C[C@@H]5CCCC6C(C)[C@H](NC(=O)N(C)C)C(=O)N4[C@@H]65)[nH]c3c2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc3nc([C@@H]4C[C@@H]5CCCC6C(C)[C@H](NC(=O)N(C)C)C(=O)N4[C@@H]65)[nH]c3c2)CC1.
What is the InChIKey of 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea?
The InChIKey is BEMYIFCKGUOKGN-HNJKLGJQSA-N. The full InChI is InChI=1S/C62H82N10O4/c1-11-38-21-23-39(35(4)40-24-26-47-49(29-40)65-57(63-47)51-31-42-14-12-16-44-36(5)53(67-61(75)69(7)8)59(73)71(51)55(42)44)22-19-33(2)18-20-34(3)46(28-38)41-25-27-48-50(30-41)66-58(64-48)52-32-43-15-13-17-45-37(6)54(68-62(76)70(9)10)60(74)72(52)56(43)45/h11,19,22,24-30,33-34,36-37,42-45,51-56H,12-18,20-21,23,31-32H2,1-10H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/b22-19-,38-11-,39-35-,46-28+/t33-,34-,36?,37?,42+,43+,44?,45?,51+,52+,53+,54+,55-,56-/m1/s1.
What are the key properties of 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea?
3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea has a molecular weight of 1031.40 g/mol, XLogP of 11.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea is sourced from PubChem (CID 89254956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).