[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate

C17H25N5O4 — CID 126503807

IUPAC[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1OC(N)=O)C(C)C
InChIInChI=1S/C17H25N5O4/c1-9(2)13(21-15(23)10(3)19-4)16(24)22-12(26-17(18)25)8-11-6-5-7-20-14(11)22/h5-7,9-10,12-13,19H,8H2,1-4H3,(H2,18,25)(H,21,23)/t10-,12+,13-/m0/s1
InChIKeyVMFLLWFYEWLINS-UHTWSYAYSA-N
MW363.42 g/mol
LogP0.14
Rot. Bonds6

About [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate

[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate (PubChem CID 126503807) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate
PubChem CID126503807
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1OC(N)=O)C(C)C
InChIInChI=1S/C17H25N5O4/c1-9(2)13(21-15(23)10(3)19-4)16(24)22-12(26-17(18)25)8-11-6-5-7-20-14(11)22/h5-7,9-10,12-13,19H,8H2,1-4H3,(H2,18,25)(H,21,23)/t10-,12+,13-/m0/s1
InChIKeyVMFLLWFYEWLINS-UHTWSYAYSA-N
XLogP0.14
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
[(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
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-[[(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
(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
[(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
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-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538
1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552908
ethyl (2R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 140688418
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate (CID 126503807) is [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1OC(N)=O)C(C)C.
What is the InChIKey of [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is VMFLLWFYEWLINS-UHTWSYAYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-9(2)13(21-15(23)10(3)19-4)16(24)22-12(26-17(18)25)8-11-6-5-7-20-14(11)22/h5-7,9-10,12-13,19H,8H2,1-4H3,(H2,18,25)(H,21,23)/t10-,12+,13-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate?
[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 363.42 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 126503807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).