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

C24H31N5O3 — CID 76902766

IUPACN-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C24H31N5O3/c1-15(2)20(28-22(30)16(3)25-4)24(32)29-19(13-18-11-8-12-26-21(18)29)14-27-23(31)17-9-6-5-7-10-17/h5-12,15-16,19-20,25H,13-14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20-/m0/s1
InChIKeyRJWKBXICIIIARA-VDGAXYAQSA-N
MW437.54 g/mol
LogP1.52
Rot. Bonds8

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

N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide (PubChem CID 76902766) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide
PubChem CID76902766
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC NameN-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C24H31N5O3/c1-15(2)20(28-22(30)16(3)25-4)24(32)29-19(13-18-11-8-12-26-21(18)29)14-27-23(31)17-9-6-5-7-10-17/h5-12,15-16,19-20,25H,13-14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20-/m0/s1
InChIKeyRJWKBXICIIIARA-VDGAXYAQSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide (CID 76902766) is N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide?
The InChIKey is RJWKBXICIIIARA-VDGAXYAQSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-15(2)20(28-22(30)16(3)25-4)24(32)29-19(13-18-11-8-12-26-21(18)29)14-27-23(31)17-9-6-5-7-10-17/h5-12,15-16,19-20,25H,13-14H2,1-4H3,(H,27,31)(H,28,30)/t16-,19-,20-/m0/s1.
What are the key properties of N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide?
N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide has a molecular weight of 437.54 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]benzamide is sourced from PubChem (CID 76902766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).