(2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C23H31N5O2 — CID 73443116

IUPAC(2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-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)N1c2ncccc2C[C@H]1CNc1ccccc1)C(C)C
InChIInChI=1S/C23H31N5O2/c1-15(2)20(27-22(29)16(3)24-4)23(30)28-19(13-17-9-8-12-25-21(17)28)14-26-18-10-6-5-7-11-18/h5-12,15-16,19-20,24,26H,13-14H2,1-4H3,(H,27,29)/t16-,19-,20-/m0/s1
InChIKeyYLJJBQDWLZEISQ-VDGAXYAQSA-N
MW409.53 g/mol
LogP2.20
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 73443116) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-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-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID73443116
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-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)N1c2ncccc2C[C@H]1CNc1ccccc1)C(C)C
InChIInChI=1S/C23H31N5O2/c1-15(2)20(27-22(29)16(3)24-4)23(30)28-19(13-17-9-8-12-25-21(17)28)14-26-18-10-6-5-7-11-18/h5-12,15-16,19-20,24,26H,13-14H2,1-4H3,(H,27,29)/t16-,19-,20-/m0/s1
InChIKeyYLJJBQDWLZEISQ-VDGAXYAQSA-N
XLogP2.20
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-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-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 73443116) is (2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-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-[(2S)-2-(anilinomethyl)-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-[(2S)-2-(anilinomethyl)-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)N1c2ncccc2C[C@H]1CNc1ccccc1)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is YLJJBQDWLZEISQ-VDGAXYAQSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-15(2)20(27-22(29)16(3)24-4)23(30)28-19(13-17-9-8-12-25-21(17)28)14-26-18-10-6-5-7-11-18/h5-12,15-16,19-20,24,26H,13-14H2,1-4H3,(H,27,29)/t16-,19-,20-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 409.53 g/mol, XLogP of 2.20, 8 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)-2-(anilinomethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73443116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).