1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C24H31N5O3 — CID 126552908

IUPAC1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C24H31N5O3/c1-5-25-16(4)22(30)28-20(15(2)3)24(32)29-19(14-17-10-9-13-26-21(17)29)23(31)27-18-11-7-6-8-12-18/h6-13,15-16,19-20,25H,5,14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19?,20?/m0/s1
InChIKeyYFAZYBLLCRBXIW-DZIBYMRMSA-N
MW437.54 g/mol
LogP2.12
Rot. Bonds8

About 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 126552908) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID126552908
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C24H31N5O3/c1-5-25-16(4)22(30)28-20(15(2)3)24(32)29-19(14-17-10-9-13-26-21(17)29)23(31)27-18-11-7-6-8-12-18/h6-13,15-16,19-20,25H,5,14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19?,20?/m0/s1
InChIKeyYFAZYBLLCRBXIW-DZIBYMRMSA-N
XLogP2.12
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-pyrimidin-5-yl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552882
(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 118400328
1-[2-cyclohexyl-2-[2-(2-hydroxyethylamino)propanoylamino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 123941605
N-(4-fluoro-2-methylphenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552772
N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552904
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 161140832
N-(6,7-dihydronaphthalen-1-yl)-1-[3-methyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 144603298
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2-benzoylphenyl)carbamoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 131735260
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538
(2S)-N-[[(2S)-1-[(2S)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]-2-phenylpropanamide;hydrochloride
CID 118354026
ethyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 140688418
[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate
CID 126503807

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 126552908) is 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CCN[C@@H](C)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is YFAZYBLLCRBXIW-DZIBYMRMSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-5-25-16(4)22(30)28-20(15(2)3)24(32)29-19(14-17-10-9-13-26-21(17)29)23(31)27-18-11-7-6-8-12-18/h6-13,15-16,19-20,25H,5,14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19?,20?/m0/s1.
What are the key properties of 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 126552908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).