[1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

C42H54N8O4 — CID 67463945

IUPAC[1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
SMILESCCN(CC)C1CCC(C(=O)N2CCCC2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(C)(C)OC(N)=O)[nH]5)cc4)cc3)[nH]2)CC1
InChIInChI=1S/C42H54N8O4/c1-5-48(6-2)32-21-19-31(20-22-32)39(51)49-23-7-9-35(49)37-44-25-33(46-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-26-45-38(47-34)36-10-8-24-50(36)40(52)42(3,4)54-41(43)53/h11-18,25-26,31-32,35-36H,5-10,19-24H2,1-4H3,(H2,43,53)(H,44,46)(H,45,47)/t31?,32?,35?,36-/m0/s1
InChIKeyHDWUABQQMZIPKN-NHQOULSCSA-N
MW734.95 g/mol
LogP7.24
Rot. Bonds11

About [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate

[1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (PubChem CID 67463945) has the molecular formula C42H54N8O4 and a molecular weight of 734.95 g/mol. Its IUPAC name is [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
PubChem CID67463945
Molecular FormulaC42H54N8O4
Molecular Weight734.95 g/mol
Exact Mass734.43
IUPAC Name[1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate
SMILESCCN(CC)C1CCC(C(=O)N2CCCC2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(C)(C)OC(N)=O)[nH]5)cc4)cc3)[nH]2)CC1
InChIInChI=1S/C42H54N8O4/c1-5-48(6-2)32-21-19-31(20-22-32)39(51)49-23-7-9-35(49)37-44-25-33(46-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-26-45-38(47-34)36-10-8-24-50(36)40(52)42(3,4)54-41(43)53/h11-18,25-26,31-32,35-36H,5-10,19-24H2,1-4H3,(H2,43,53)(H,44,46)(H,45,47)/t31?,32?,35?,36-/m0/s1
InChIKeyHDWUABQQMZIPKN-NHQOULSCSA-N
XLogP7.24
TPSA153.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate with MolForge

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Related Compounds

[4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
CID 70986193
cyclopropyl-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 163365317
tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59450064
methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
CID 71249783
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
[(1S,3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl] carbamate
CID 70937248
[(2R)-2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-cyclobutylmethanone
CID 95771955
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
[1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 68605156
(2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 90970562
cyclopropyl-[(2R)-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
CID 95630311
1-[(2S)-2-[5-[4-[4-[2-[(1S,3R,4S)-2-propanoyl-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 51040078

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The IUPAC name of [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate (CID 67463945) is [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate.
What is the SMILES notation for [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The canonical SMILES for [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is CCN(CC)C1CCC(C(=O)N2CCCC2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(C)(C)OC(N)=O)[nH]5)cc4)cc3)[nH]2)CC1.
What is the InChIKey of [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
The InChIKey is HDWUABQQMZIPKN-NHQOULSCSA-N. The full InChI is InChI=1S/C42H54N8O4/c1-5-48(6-2)32-21-19-31(20-22-32)39(51)49-23-7-9-35(49)37-44-25-33(46-37)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-26-45-38(47-34)36-10-8-24-50(36)40(52)42(3,4)54-41(43)53/h11-18,25-26,31-32,35-36H,5-10,19-24H2,1-4H3,(H2,43,53)(H,44,46)(H,45,47)/t31?,32?,35?,36-/m0/s1.
What are the key properties of [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate?
[1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate has a molecular weight of 734.95 g/mol, XLogP of 7.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-[5-[4-[4-[2-[1-[4-(diethylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] carbamate is sourced from PubChem (CID 67463945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).