[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate

C19H26N4O4 — CID 58525483

IUPAC[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
SMILESCO[C@H](C)[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C19H26N4O4/c1-11(26-3)17(20)19(25)23-10-15(27-12(2)24)8-14(23)7-13-9-22-18-16(13)5-4-6-21-18/h4-6,9,11,14-15,17H,7-8,10,20H2,1-3H3,(H,21,22)/t11-,14-,15+,17+/m1/s1
InChIKeyARTMUNZFRLDPPK-LCSDZXHASA-N
MW374.44 g/mol
LogP1.00
Rot. Bonds6

About [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate

[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate (PubChem CID 58525483) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
PubChem CID58525483
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
SMILESCO[C@H](C)[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12
InChIInChI=1S/C19H26N4O4/c1-11(26-3)17(20)19(25)23-10-15(27-12(2)24)8-14(23)7-13-9-22-18-16(13)5-4-6-21-18/h4-6,9,11,14-15,17H,7-8,10,20H2,1-3H3,(H,21,22)/t11-,14-,15+,17+/m1/s1
InChIKeyARTMUNZFRLDPPK-LCSDZXHASA-N
XLogP1.00
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate with MolForge

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Related Compounds

[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate;[(3S,5R)-1-[(2S,3R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 158782812
tert-butyl 2-[[1-[[1-[4-acetyloxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate
CID 66809411
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 128989784
[(2R,3S)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 58525455
methyl (2S)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 90752337
cyclohexa-2,4-dien-1-ylmethyl (2R,4S)-4-hydroxy-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 143618713
propan-2-yl (2R)-2-amino-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 135396257
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58172476
[(2R,3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 66810016
[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate
CID 66809332
N-(3-amino-4-methylpentyl)-N-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 119659375
benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 159995896

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate (CID 58525483) is [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate is CO[C@H](C)[C@H](N)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c[nH]c2ncccc12.
What is the InChIKey of [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
The InChIKey is ARTMUNZFRLDPPK-LCSDZXHASA-N. The full InChI is InChI=1S/C19H26N4O4/c1-11(26-3)17(20)19(25)23-10-15(27-12(2)24)8-14(23)7-13-9-22-18-16(13)5-4-6-21-18/h4-6,9,11,14-15,17H,7-8,10,20H2,1-3H3,(H,21,22)/t11-,14-,15+,17+/m1/s1.
What are the key properties of [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate?
[(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate has a molecular weight of 374.44 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 58525483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).