2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide

C42H54N8O2 — CID 123698209

IUPAC2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide
SMILESCCCN(Cc1ncc(CCc2ccc(-c3cnc(CN(CCC)C(=O)C(c4ccccc4)N(C)C)[nH]3)cc2)[nH]1)C(=O)C(c1ccccc1)N(C)C
InChIInChI=1S/C42H54N8O2/c1-7-25-49(41(51)39(47(3)4)33-15-11-9-12-16-33)29-37-43-27-35(45-37)24-21-31-19-22-32(23-20-31)36-28-44-38(46-36)30-50(26-8-2)42(52)40(48(5)6)34-17-13-10-14-18-34/h9-20,22-23,27-28,39-40H,7-8,21,24-26,29-30H2,1-6H3,(H,43,45)(H,44,46)
InChIKeyFLDSKDKQHXCMIA-UHFFFAOYSA-N
MW702.95 g/mol
LogP6.67
Rot. Bonds18

About 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide

2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide (PubChem CID 123698209) has the molecular formula C42H54N8O2 and a molecular weight of 702.95 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide
PubChem CID123698209
Molecular FormulaC42H54N8O2
Molecular Weight702.95 g/mol
Exact Mass702.44
IUPAC Name2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide
SMILESCCCN(Cc1ncc(CCc2ccc(-c3cnc(CN(CCC)C(=O)C(c4ccccc4)N(C)C)[nH]3)cc2)[nH]1)C(=O)C(c1ccccc1)N(C)C
InChIInChI=1S/C42H54N8O2/c1-7-25-49(41(51)39(47(3)4)33-15-11-9-12-16-33)29-37-43-27-35(45-37)24-21-31-19-22-32(23-20-31)36-28-44-38(46-36)30-50(26-8-2)42(52)40(48(5)6)34-17-13-10-14-18-34/h9-20,22-23,27-28,39-40H,7-8,21,24-26,29-30H2,1-6H3,(H,43,45)(H,44,46)
InChIKeyFLDSKDKQHXCMIA-UHFFFAOYSA-N
XLogP6.67
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.95
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide with MolForge

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Related Compounds

(2R)-2-(dimethylamino)-N-[[5-[4-[5-[2-[[[(2R)-2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide;molecular hydrogen
CID 143630491
N-[[5-[4-[4-[2-[[[2-(diethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylpropanamide
CID 143630577
methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate
CID 129108077
(2R)-2-(dimethylamino)-N-[[5-[5-[3-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide
CID 126599560
(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 46945739
methyl N-[(1R)-2-[[5-[4-[2-[2-[[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 126599499
[(1S)-2-[(2S)-2-[5-[4-[4-[2-[[[(2R)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 143630166
N-[[5-[4-[4-[2-[[3-[4-(aminomethyl)phenyl]propanoyl-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-3-methyl-N-propylbutanamide
CID 143630361
(2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide
CID 143849232
N-[[5-[2-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 123743795
[2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate
CID 134422500
N-[(1R)-2-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]cyclopentanecarboxamide
CID 134270200

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide?
The IUPAC name of 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide (CID 123698209) is 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide?
The canonical SMILES for 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide is CCCN(Cc1ncc(CCc2ccc(-c3cnc(CN(CCC)C(=O)C(c4ccccc4)N(C)C)[nH]3)cc2)[nH]1)C(=O)C(c1ccccc1)N(C)C.
What is the InChIKey of 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide?
The InChIKey is FLDSKDKQHXCMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8O2/c1-7-25-49(41(51)39(47(3)4)33-15-11-9-12-16-33)29-37-43-27-35(45-37)24-21-31-19-22-32(23-20-31)36-28-44-38(46-36)30-50(26-8-2)42(52)40(48(5)6)34-17-13-10-14-18-34/h9-20,22-23,27-28,39-40H,7-8,21,24-26,29-30H2,1-6H3,(H,43,45)(H,44,46).
What are the key properties of 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide?
2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide has a molecular weight of 702.95 g/mol, XLogP of 6.67, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide is sourced from PubChem (CID 123698209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).