N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide

C46H60N8O2 — CID 134421228

IUPACN-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide
SMILESC=N/C(=C\NCCNC(=C)C(C)(C)Cc1cccn1C)c1ccc(-c2ccc(-c3cnc(C(NC(=O)C(C)(C)C(O)c4cccn4C)C(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C46H60N8O2/c1-31(45(5,6)28-36-14-12-26-53(36)10)49-25-24-48-29-37(47-9)34-20-16-32(17-21-34)33-18-22-35(23-19-33)38-30-50-42(51-38)40(44(2,3)4)52-43(56)46(7,8)41(55)39-15-13-27-54(39)11/h12-23,26-27,29-30,40-41,48-49,55H,1,9,24-25,28H2,2-8,10-11H3,(H,50,51)(H,52,56)/b37-29-
InChIKeyZKJQBBDATOGFIC-GPFIVKHLSA-N
MW757.04 g/mol
LogP8.34
Rot. Bonds17

About N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide

N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide (PubChem CID 134421228) has the molecular formula C46H60N8O2 and a molecular weight of 757.04 g/mol. Its IUPAC name is N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide
PubChem CID134421228
Molecular FormulaC46H60N8O2
Molecular Weight757.04 g/mol
Exact Mass756.48
IUPAC NameN-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide
SMILESC=N/C(=C\NCCNC(=C)C(C)(C)Cc1cccn1C)c1ccc(-c2ccc(-c3cnc(C(NC(=O)C(C)(C)C(O)c4cccn4C)C(C)(C)C)[nH]3)cc2)cc1
InChIInChI=1S/C46H60N8O2/c1-31(45(5,6)28-36-14-12-26-53(36)10)49-25-24-48-29-37(47-9)34-20-16-32(17-21-34)33-18-22-35(23-19-33)38-30-50-42(51-38)40(44(2,3)4)52-43(56)46(7,8)41(55)39-15-13-27-54(39)11/h12-23,26-27,29-30,40-41,48-49,55H,1,9,24-25,28H2,2-8,10-11H3,(H,50,51)(H,52,56)/b37-29-
InChIKeyZKJQBBDATOGFIC-GPFIVKHLSA-N
XLogP8.34
TPSA124.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.04
LogP ≤ 58.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide?
The IUPAC name of N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide (CID 134421228) is N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide.
What is the SMILES notation for N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide?
The canonical SMILES for N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide is C=N/C(=C\NCCNC(=C)C(C)(C)Cc1cccn1C)c1ccc(-c2ccc(-c3cnc(C(NC(=O)C(C)(C)C(O)c4cccn4C)C(C)(C)C)[nH]3)cc2)cc1.
What is the InChIKey of N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide?
The InChIKey is ZKJQBBDATOGFIC-GPFIVKHLSA-N. The full InChI is InChI=1S/C46H60N8O2/c1-31(45(5,6)28-36-14-12-26-53(36)10)49-25-24-48-29-37(47-9)34-20-16-32(17-21-34)33-18-22-35(23-19-33)38-30-50-42(51-38)40(44(2,3)4)52-43(56)46(7,8)41(55)39-15-13-27-54(39)11/h12-23,26-27,29-30,40-41,48-49,55H,1,9,24-25,28H2,2-8,10-11H3,(H,50,51)(H,52,56)/b37-29-.
What are the key properties of N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide?
N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide has a molecular weight of 757.04 g/mol, XLogP of 8.34, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[4-[4-[(Z)-2-[2-[[3,3-dimethyl-4-(1-methylpyrrol-2-yl)but-1-en-2-yl]amino]ethylamino]-1-(methylideneamino)ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-3-hydroxy-2,2-dimethyl-3-(1-methylpyrrol-2-yl)propanamide is sourced from PubChem (CID 134421228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).