1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate

About 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate

1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate (PubChem CID 135238135) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name	1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate
PubChem CID	135238135
Molecular Formula	C33H37N7O3
Molecular Weight	579.71 g/mol
Exact Mass	579.30
IUPAC Name	1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate
SMILES	CC(C)C[C@H](N)C(=O)OC(C)n1cc(-c2cccc(C#N)c2)c2cc(-c3cncc(NC(=O)/C=C/CN(C)C)c3)cnc21
InChI	InChI=1S/C33H37N7O3/c1-21(2)12-30(35)33(42)43-22(3)40-20-29(24-9-6-8-23(13-24)16-34)28-15-26(18-37-32(28)40)25-14-27(19-36-17-25)38-31(41)10-7-11-39(4)5/h6-10,13-15,17-22,30H,11-12,35H2,1-5H3,(H,38,41)/b10-7+/t22?,30-/m0/s1
InChIKey	GTNVRQXXAHBMEF-YCXWIBQLSA-N
XLogP	5.13
TPSA	139.16 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate?

The IUPAC name of 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate (CID 135238135) is 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate.

What is the SMILES notation for 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate?

The canonical SMILES for 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OC(C)n1cc(-c2cccc(C#N)c2)c2cc(-c3cncc(NC(=O)/C=C/CN(C)C)c3)cnc21.

What is the InChIKey of 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate?

The InChIKey is GTNVRQXXAHBMEF-YCXWIBQLSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-21(2)12-30(35)33(42)43-22(3)40-20-29(24-9-6-8-23(13-24)16-34)28-15-26(18-37-32(28)40)25-14-27(19-36-17-25)38-31(41)10-7-11-39(4)5/h6-10,13-15,17-22,30H,11-12,35H2,1-5H3,(H,38,41)/b10-7+/t22?,30-/m0/s1.

What are the key properties of 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate?

1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 579.71 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 135238135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).