[(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone

C32H36N6O2 — CID 147183645

IUPAC[(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1=CC1)N1CCC[C@H]1c1nc2c([nH]1)=CC(CCc1ccc3nc([C@@H]4CCCN4C(=O)C4CC4)[nH]c3c1)CC=2
InChIInChI=1S/C32H36N6O2/c39-31(21-9-10-21)37-15-1-3-27(37)29-33-23-13-7-19(17-25(23)35-29)5-6-20-8-14-24-26(18-20)36-30(34-24)28-4-2-16-38(28)32(40)22-11-12-22/h7,11,13-14,17-18,20-21,27-28H,1-6,8-10,12,15-16H2,(H,33,35)(H,34,36)/t20?,27-,28-/m0/s1
InChIKeyCABFQAVLBUCPDS-NOTMEOHESA-N
MW536.68 g/mol
LogP3.57
Rot. Bonds7

About [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone

[(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 147183645) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID147183645
Molecular FormulaC32H36N6O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name[(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1=CC1)N1CCC[C@H]1c1nc2c([nH]1)=CC(CCc1ccc3nc([C@@H]4CCCN4C(=O)C4CC4)[nH]c3c1)CC=2
InChIInChI=1S/C32H36N6O2/c39-31(21-9-10-21)37-15-1-3-27(37)29-33-23-13-7-19(17-25(23)35-29)5-6-20-8-14-24-26(18-20)36-30(34-24)28-4-2-16-38(28)32(40)22-11-12-22/h7,11,13-14,17-18,20-21,27-28H,1-6,8-10,12,15-16H2,(H,33,35)(H,34,36)/t20?,27-,28-/m0/s1
InChIKeyCABFQAVLBUCPDS-NOTMEOHESA-N
XLogP3.57
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

1-[2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-[[2-[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]imidazolidin-2-one
CID 46869009
2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 66750526
[(2S)-2-[6-[4-[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-3H-benzimidazol-5-yl]buta-1,3-diynyl]-1H-benzimidazol-2-yl]piperidin-1-yl]-cyclopentylmethanone
CID 58348635
1-[(2S)-2-(6-ethynyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 141361252
(2S)-1-(2-phenylacetyl)-N-[4-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 59450033
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214
benzyl 2-(6-propyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxylate
CID 91032110
(1-ethylpyrazol-4-yl)-[2-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 110219199
cyclopropyl-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 67531327
methyl N-[(2S)-1-[(2S)-2-(6-butyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71079607
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95206662

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 147183645) is [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1=CC1)N1CCC[C@H]1c1nc2c([nH]1)=CC(CCc1ccc3nc([C@@H]4CCCN4C(=O)C4CC4)[nH]c3c1)CC=2.
What is the InChIKey of [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is CABFQAVLBUCPDS-NOTMEOHESA-N. The full InChI is InChI=1S/C32H36N6O2/c39-31(21-9-10-21)37-15-1-3-27(37)29-33-23-13-7-19(17-25(23)35-29)5-6-20-8-14-24-26(18-20)36-30(34-24)28-4-2-16-38(28)32(40)22-11-12-22/h7,11,13-14,17-18,20-21,27-28H,1-6,8-10,12,15-16H2,(H,33,35)(H,34,36)/t20?,27-,28-/m0/s1.
What are the key properties of [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 536.68 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-[2-[2-[(2S)-1-(cyclopropene-1-carbonyl)pyrrolidin-2-yl]-5,6-dihydro-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 147183645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).