(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

C26H36ClN5O3 — CID 118354026

IUPAC(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
SMILESCNC(C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)[C@@H](C)c1ccccc1)C(C)C.Cl
InChIInChI=1S/C26H35N5O3.ClH/c1-16(2)22(30-25(33)18(4)27-5)26(34)31-21(14-20-12-9-13-28-23(20)31)15-29-24(32)17(3)19-10-7-6-8-11-19;/h6-13,16-18,21-22,27H,14-15H2,1-5H3,(H,29,32)(H,30,33);1H/t17-,18?,21-,22-;/m0./s1
InChIKeyMLLMIMIHBHQJJB-WZHYOSIDSA-N
MW502.06 g/mol
LogP2.43
Rot. Bonds9

About (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

(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 (PubChem CID 118354026) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118354026
Molecular FormulaC26H36ClN5O3
Molecular Weight502.06 g/mol
Exact Mass501.25
IUPAC Name(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
SMILESCNC(C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)[C@@H](C)c1ccccc1)C(C)C.Cl
InChIInChI=1S/C26H35N5O3.ClH/c1-16(2)22(30-25(33)18(4)27-5)26(34)31-21(14-20-12-9-13-28-23(20)31)15-29-24(32)17(3)19-10-7-6-8-11-19;/h6-13,16-18,21-22,27H,14-15H2,1-5H3,(H,29,32)(H,30,33);1H/t17-,18?,21-,22-;/m0./s1
InChIKeyMLLMIMIHBHQJJB-WZHYOSIDSA-N
XLogP2.43
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[2-(1-amino-2-oxopropyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 118354013
[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate
CID 126503807
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
1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552908
[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-[(5-chloro-2-methylphenyl)methyl]carbamate
CID 126503822
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
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
(2S)-N-[(2S)-1-[(2S)-2-[[2-chloro-6-(trifluoromethyl)anilino]-hydroxymethyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 126552903
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
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538
(4S)-5-oxo-4-[[(2S)-2-phenylpropanoyl]amino]-5-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 118861883
[(2R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate
CID 126503775

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)[C@@H](C)c1ccccc1)C(C)C.Cl.
What is the InChIKey of (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?
The InChIKey is MLLMIMIHBHQJJB-WZHYOSIDSA-N. The full InChI is InChI=1S/C26H35N5O3.ClH/c1-16(2)22(30-25(33)18(4)27-5)26(34)31-21(14-20-12-9-13-28-23(20)31)15-29-24(32)17(3)19-10-7-6-8-11-19;/h6-13,16-18,21-22,27H,14-15H2,1-5H3,(H,29,32)(H,30,33);1H/t17-,18?,21-,22-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 502.06 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118354026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).