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

C33H37N7O3 — CID 135237508

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

[(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate (PubChem CID 135237508) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is [(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate
• PubChem CID: 135237508
• Molecular Formula: C33H37N7O3
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.30
• IUPAC Name: [(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate
• SMILES: CCC(C)C(N)C(=O)O[C@@H](C)n1cc(-c2cccc(C#N)c2)c2cc(-c3cncc(NC(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C33H37N7O3/c1-6-21(2)31(35)33(42)43-22(3)40-20-29(24-10-7-9-23(13-24)16-34)28-15-26(18-37-32(28)40)25-14-27(19-36-17-25)38-30(41)11-8-12-39(4)5/h7-11,13-15,17-22,31H,6,12,35H2,1-5H3,(H,38,41)/b11-8+/t21?,22-,31?/m0/s1
• InChIKey: UTBIBBFSQIUMSF-SRVMJUOOSA-N
• XLogP: 5.13
• TPSA: 139.16 Ų
• 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'}

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate (CID 135237508) is [(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate.

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

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

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

The InChIKey is UTBIBBFSQIUMSF-SRVMJUOOSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-6-21(2)31(35)33(42)43-22(3)40-20-29(24-10-7-9-23(13-24)16-34)28-15-26(18-37-32(28)40)25-14-27(19-36-17-25)38-30(41)11-8-12-39(4)5/h7-11,13-15,17-22,31H,6,12,35H2,1-5H3,(H,38,41)/b11-8+/t21?,22-,31?/m0/s1.

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

[(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-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 [(1S)-1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate is sourced from PubChem (CID 135237508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).