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

C35H40N6O3 — CID 135237518

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

[(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate (PubChem CID 135237518) has the molecular formula C35H40N6O3 and a molecular weight of 592.74 g/mol. Its IUPAC name is [(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate
• PubChem CID: 135237518
• Molecular Formula: C35H40N6O3
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.32
• IUPAC Name: [(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]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(-c3cccc(N(C)C(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C35H40N6O3/c1-7-23(2)33(37)35(43)44-24(3)41-22-31(27-13-8-11-25(17-27)20-36)30-19-28(21-38-34(30)41)26-12-9-14-29(18-26)40(6)32(42)15-10-16-39(4)5/h8-15,17-19,21-24,33H,7,16,37H2,1-6H3/b15-10+/t23?,24-,33?/m0/s1
• InChIKey: VQBSFWSVHIQPLA-IKYGNPPPSA-N
• XLogP: 5.76
• TPSA: 117.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate?

The IUPAC name of [(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate (CID 135237518) is [(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate.

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

The canonical SMILES for [(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]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(-c3cccc(N(C)C(=O)/C=C/CN(C)C)c3)cnc21.

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

The InChIKey is VQBSFWSVHIQPLA-IKYGNPPPSA-N. The full InChI is InChI=1S/C35H40N6O3/c1-7-23(2)33(37)35(43)44-24(3)41-22-31(27-13-8-11-25(17-27)20-36)30-19-28(21-38-34(30)41)26-12-9-14-29(18-26)40(6)32(42)15-10-16-39(4)5/h8-15,17-19,21-24,33H,7,16,37H2,1-6H3/b15-10+/t23?,24-,33?/m0/s1.

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

[(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate has a molecular weight of 592.74 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(3-cyanophenyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl] 2-amino-3-methylpentanoate is sourced from PubChem (CID 135237518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).