3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

C52H68N4O5 — CID 145344558

IUPAC3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(C(=O)NCCC45CCC6C(CCC7C6(C)CCC6C(C)(C)C(CC(=O)C8CC(C(=O)O)C8C)CCC67C)C4=C(C(C)C)C(=O)C5)cc3[nH]2)cn1
InChIInChI=1S/C52H68N4O5/c1-28(2)44-41(58)26-52(21-22-53-47(59)31-11-13-38-39(23-31)56-46(55-38)32-10-9-29(3)54-27-32)20-16-37-34(45(44)52)12-14-43-50(37,7)19-17-42-49(5,6)33(15-18-51(42,43)8)24-40(57)35-25-36(30(35)4)48(60)61/h9-11,13,23,27-28,30,33-37,42-43H,12,14-22,24-26H2,1-8H3,(H,53,59)(H,55,56)(H,60,61)
InChIKeyMIDNAUSGVADWLK-UHFFFAOYSA-N
MW829.14 g/mol
LogP10.58
Rot. Bonds10

About 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344558) has the molecular formula C52H68N4O5 and a molecular weight of 829.14 g/mol. Its IUPAC name is 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
PubChem CID145344558
Molecular FormulaC52H68N4O5
Molecular Weight829.14 g/mol
Exact Mass828.52
IUPAC Name3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2nc3ccc(C(=O)NCCC45CCC6C(CCC7C6(C)CCC6C(C)(C)C(CC(=O)C8CC(C(=O)O)C8C)CCC67C)C4=C(C(C)C)C(=O)C5)cc3[nH]2)cn1
InChIInChI=1S/C52H68N4O5/c1-28(2)44-41(58)26-52(21-22-53-47(59)31-11-13-38-39(23-31)56-46(55-38)32-10-9-29(3)54-27-32)20-16-37-34(45(44)52)12-14-43-50(37,7)19-17-42-49(5,6)33(15-18-51(42,43)8)24-40(57)35-25-36(30(35)4)48(60)61/h9-11,13,23,27-28,30,33-37,42-43H,12,14-22,24-26H2,1-8H3,(H,53,59)(H,55,56)(H,60,61)
InChIKeyMIDNAUSGVADWLK-UHFFFAOYSA-N
XLogP10.58
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 510.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid 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-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344558) is 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is Cc1ccc(-c2nc3ccc(C(=O)NCCC45CCC6C(CCC7C6(C)CCC6C(C)(C)C(CC(=O)C8CC(C(=O)O)C8C)CCC67C)C4=C(C(C)C)C(=O)C5)cc3[nH]2)cn1.
What is the InChIKey of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is MIDNAUSGVADWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N4O5/c1-28(2)44-41(58)26-52(21-22-53-47(59)31-11-13-38-39(23-31)56-46(55-38)32-10-9-29(3)54-27-32)20-16-37-34(45(44)52)12-14-43-50(37,7)19-17-42-49(5,6)33(15-18-51(42,43)8)24-40(57)35-25-36(30(35)4)48(60)61/h9-11,13,23,27-28,30,33-37,42-43H,12,14-22,24-26H2,1-8H3,(H,53,59)(H,55,56)(H,60,61).
What are the key properties of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?
3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 829.14 g/mol, XLogP of 10.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-(6-methyl-3-pyridinyl)-3H-benzimidazole-5-carbonyl]amino]ethyl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).