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

C28H36N6O2 — CID 25064708

IUPACN-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-n2cnc3ccccc32)c1)C1CCCCC1
InChIInChI=1S/C28H36N6O2/c1-19(29-2)27(35)32-26(20-9-4-3-5-10-20)28(36)33-16-8-13-23(33)21-14-15-30-25(17-21)34-18-31-22-11-6-7-12-24(22)34/h6-7,11-12,14-15,17-20,23,26,29H,3-5,8-10,13,16H2,1-2H3,(H,32,35)/t19?,23-,26-/m0/s1
InChIKeyVGEUVMOYDOVSKH-UTCOSVNTSA-N
MW488.64 g/mol
LogP3.76
Rot. Bonds7

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

N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 25064708) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID25064708
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC NameN-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-n2cnc3ccccc32)c1)C1CCCCC1
InChIInChI=1S/C28H36N6O2/c1-19(29-2)27(35)32-26(20-9-4-3-5-10-20)28(36)33-16-8-13-23(33)21-14-15-30-25(17-21)34-18-31-22-11-6-7-12-24(22)34/h6-7,11-12,14-15,17-20,23,26,29H,3-5,8-10,13,16H2,1-2H3,(H,32,35)/t19?,23-,26-/m0/s1
InChIKeyVGEUVMOYDOVSKH-UTCOSVNTSA-N
XLogP3.76
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743
(2S)-N-[1-cyclopentyl-2-oxo-2-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 54670462
(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide
CID 140560210
N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 66889836
2-cyclohexyl-1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111858
2-cyclohexyl-1-[2-[2-(6-fluoroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-5-(methylamino)hexane-1,4-dione
CID 58111901
(2S)-N-[(2S)-1-[(2S)-2-[2-(5-fluoro-3-methylindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 66890747
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684438
(2S)-N-[(1S)-2-[(2S)-2-[5-(4-tert-butylphenyl)-3-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 66889163
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
N-[2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 73061087

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 25064708) is N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(-n2cnc3ccccc32)c1)C1CCCCC1.
What is the InChIKey of N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is VGEUVMOYDOVSKH-UTCOSVNTSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-19(29-2)27(35)32-26(20-9-4-3-5-10-20)28(36)33-16-8-13-23(33)21-14-15-30-25(17-21)34-18-31-22-11-6-7-12-24(22)34/h6-7,11-12,14-15,17-20,23,26,29H,3-5,8-10,13,16H2,1-2H3,(H,32,35)/t19?,23-,26-/m0/s1.
What are the key properties of N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 488.64 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 25064708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).