(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide

C28H38N6O2 — CID 140560204

IUPAC(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
SMILESCNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1ccnc(N2CCc3cccnc32)c1)C1CCCCC1
InChIInChI=1S/C28H38N6O2/c1-28(30-2,27(29)36)24(19-8-4-3-5-9-19)26(35)33-16-7-11-22(33)21-12-15-31-23(18-21)34-17-13-20-10-6-14-32-25(20)34/h6,10,12,14-15,18-19,22,24,30H,3-5,7-9,11,13,16-17H2,1-2H3,(H2,29,36)/t22-,24+,28?/m0/s1
InChIKeyQQTYKGOGDNBDGF-HVBUIPPTSA-N
MW490.65 g/mol
LogP3.49
Rot. Bonds7

About (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide

(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide (PubChem CID 140560204) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
PubChem CID140560204
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
SMILESCNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1ccnc(N2CCc3cccnc32)c1)C1CCCCC1
InChIInChI=1S/C28H38N6O2/c1-28(30-2,27(29)36)24(19-8-4-3-5-9-19)26(35)33-16-7-11-22(33)21-12-15-31-23(18-21)34-17-13-20-10-6-14-32-25(20)34/h6,10,12,14-15,18-19,22,24,30H,3-5,7-9,11,13,16-17H2,1-2H3,(H2,29,36)/t22-,24+,28?/m0/s1
InChIKeyQQTYKGOGDNBDGF-HVBUIPPTSA-N
XLogP3.49
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide with MolForge

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Related Compounds

(3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560245
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide
CID 140535383
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide
CID 140529601
4-cyclohexyl-5-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopentanamide
CID 91595843
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
(3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560194
(2S)-N-[(2S)-1-[(2S)-2-[2-(6-fluoro-2,3-dihydroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 66890392
N-[(1S)-2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 25064708
N-[1-cyclohexyl-2-[2-[5-(2,3-dihydroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25064715
(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140535374
(2S)-2-[[2-[(2S)-2-[2-(benzimidazol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanamide
CID 140560210
3-[4-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 124976310

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?
The IUPAC name of (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide (CID 140560204) is (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide.
What is the SMILES notation for (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?
The canonical SMILES for (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide is CNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1ccnc(N2CCc3cccnc32)c1)C1CCCCC1.
What is the InChIKey of (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?
The InChIKey is QQTYKGOGDNBDGF-HVBUIPPTSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-28(30-2,27(29)36)24(19-8-4-3-5-9-19)26(35)33-16-7-11-22(33)21-12-15-31-23(18-21)34-17-13-20-10-6-14-32-25(20)34/h6,10,12,14-15,18-19,22,24,30H,3-5,7-9,11,13,16-17H2,1-2H3,(H2,29,36)/t22-,24+,28?/m0/s1.
What are the key properties of (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?
(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide has a molecular weight of 490.65 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide is sourced from PubChem (CID 140560204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).