(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

C19H29N5O3 — CID 118354013

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2CC1C(N)C(C)=O)C(C)C
InChIInChI=1S/C19H29N5O3/c1-10(2)16(23-18(26)11(3)21-5)19(27)24-14(15(20)12(4)25)9-13-7-6-8-22-17(13)24/h6-8,10-11,14-16,21H,9,20H2,1-5H3,(H,23,26)/t11-,14?,15?,16-/m0/s1
InChIKeyDINXBIQTHKOPAP-UTMSUHPFSA-N
MW375.47 g/mol
LogP0.00
Rot. Bonds7

About (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

(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 (PubChem CID 118354013) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118354013
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2CC1C(N)C(C)=O)C(C)C
InChIInChI=1S/C19H29N5O3/c1-10(2)16(23-18(26)11(3)21-5)19(27)24-14(15(20)12(4)25)9-13-7-6-8-22-17(13)24/h6-8,10-11,14-16,21H,9,20H2,1-5H3,(H,23,26)/t11-,14?,15?,16-/m0/s1
InChIKeyDINXBIQTHKOPAP-UTMSUHPFSA-N
XLogP0.00
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[(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
(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
(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)-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-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552908
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] N-phenylcarbamate
CID 126503775
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2CC1C(N)C(C)=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is DINXBIQTHKOPAP-UTMSUHPFSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-10(2)16(23-18(26)11(3)21-5)19(27)24-14(15(20)12(4)25)9-13-7-6-8-22-17(13)24/h6-8,10-11,14-16,21H,9,20H2,1-5H3,(H,23,26)/t11-,14?,15?,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.47 g/mol, XLogP of 0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118354013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).