(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide

C22H26N6O2 — CID 140560210

IUPAC(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(N)=O)N(C)CC(=O)N1CCC[C@H]1c1ccnc(-n2cnc3ccccc32)c1
InChIInChI=1S/C22H26N6O2/c1-15(22(23)30)26(2)13-21(29)27-11-5-8-18(27)16-9-10-24-20(12-16)28-14-25-17-6-3-4-7-19(17)28/h3-4,6-7,9-10,12,14-15,18H,5,8,11,13H2,1-2H3,(H2,23,30)/t15-,18-/m0/s1
InChIKeyOAEGQTCJOIDXGD-YJBOKZPZSA-N
MW406.49 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide

(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide (PubChem CID 140560210) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide
PubChem CID140560210
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(N)=O)N(C)CC(=O)N1CCC[C@H]1c1ccnc(-n2cnc3ccccc32)c1
InChIInChI=1S/C22H26N6O2/c1-15(22(23)30)26(2)13-21(29)27-11-5-8-18(27)16-9-10-24-20(12-16)28-14-25-17-6-3-4-7-19(17)28/h3-4,6-7,9-10,12,14-15,18H,5,8,11,13H2,1-2H3,(H2,23,30)/t15-,18-/m0/s1
InChIKeyOAEGQTCJOIDXGD-YJBOKZPZSA-N
XLogP1.89
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
2-(benzimidazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125014811
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124975797
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[1-(2-fluorophenyl)ethyl-methylamino]ethanone
CID 78901182
2-(benzotriazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023926
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023927
2-(benzotriazol-2-yl)-1-[2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110105592
3-(benzimidazol-1-yl)-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 25351501
ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate
CID 18332624
1-[(2R)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]-2-phenoxyethanone
CID 124980402
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573
1-[(2R)-2-[2-[(dimethylamino)methyl]-4-pyridinyl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124999557

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide (CID 140560210) is (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide is C[C@@H](C(N)=O)N(C)CC(=O)N1CCC[C@H]1c1ccnc(-n2cnc3ccccc32)c1.
What is the InChIKey of (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide?
The InChIKey is OAEGQTCJOIDXGD-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15(22(23)30)26(2)13-21(29)27-11-5-8-18(27)16-9-10-24-20(12-16)28-14-25-17-6-3-4-7-19(17)28/h3-4,6-7,9-10,12,14-15,18H,5,8,11,13H2,1-2H3,(H2,23,30)/t15-,18-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide?
(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide has a molecular weight of 406.49 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 140560210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).