[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone

C36H40N6O5 — CID 58079252

IUPAC[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C36H40N6O5/c43-35(31-10-4-18-45-31)41-16-2-8-29(41)33-37-21-27(39-33)23-12-14-25(15-13-23)47-26-7-1-6-24(20-26)28-22-38-34(40-28)30-9-3-17-42(30)36(44)32-11-5-19-46-32/h1,6-7,12-15,20-22,29-32H,2-5,8-11,16-19H2,(H,37,39)(H,38,40)/t29-,30-,31+,32+/m0/s1
InChIKeyNSZXKTGCNRSOQI-GASGPIRDSA-N
MW636.75 g/mol
LogP5.94
Rot. Bonds8

About [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone

[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 58079252) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID58079252
Molecular FormulaC36H40N6O5
Molecular Weight636.75 g/mol
Exact Mass636.31
IUPAC Name[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]4)c3)cc2)[nH]1
InChIInChI=1S/C36H40N6O5/c43-35(31-10-4-18-45-31)41-16-2-8-29(41)33-37-21-27(39-33)23-12-14-25(15-13-23)47-26-7-1-6-24(20-26)28-22-38-34(40-28)30-9-3-17-42(30)36(44)32-11-5-19-46-32/h1,6-7,12-15,20-22,29-32H,2-5,8-11,16-19H2,(H,37,39)(H,38,40)/t29-,30-,31+,32+/m0/s1
InChIKeyNSZXKTGCNRSOQI-GASGPIRDSA-N
XLogP5.94
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone with MolForge

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Related Compounds

3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 58079242
[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamic acid
CID 68605314
[(2S)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 97009815
N-[(2S)-1-oxo-1-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-2-yl]oxolane-2-carboxamide
CID 163876780
methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123307997
N-[2-oxo-1-phenyl-2-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]oxolane-2-carboxamide
CID 77400283
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 159985199
methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123779570
2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129096469
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611383
CID 89467309
CID 89467309
2-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-[(2R)-2-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 97000779

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone (CID 58079252) is [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone is O=C([C@H]1CCCO1)N1CCC[C@H]1c1ncc(-c2ccc(Oc3cccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCO5)[nH]4)c3)cc2)[nH]1.
What is the InChIKey of [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is NSZXKTGCNRSOQI-GASGPIRDSA-N. The full InChI is InChI=1S/C36H40N6O5/c43-35(31-10-4-18-45-31)41-16-2-8-29(41)33-37-21-27(39-33)23-12-14-25(15-13-23)47-26-7-1-6-24(20-26)28-22-38-34(40-28)30-9-3-17-42(30)36(44)32-11-5-19-46-32/h1,6-7,12-15,20-22,29-32H,2-5,8-11,16-19H2,(H,37,39)(H,38,40)/t29-,30-,31+,32+/m0/s1.
What are the key properties of [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone?
[(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 636.75 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[4-[3-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 58079252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).