2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide

C50H59N13O6S4 — CID 137452591

About 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide

2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 137452591) has the molecular formula C50H59N13O6S4 and a molecular weight of 1066.37 g/mol. Its IUPAC name is 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137452591
• Molecular Formula: C50H59N13O6S4
• Molecular Weight: 1066.37 g/mol
• Exact Mass: 1065.36
• IUPAC Name: 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide
• SMILES: C[C@@H]1C[C@@]12NC(=O)C(C1=N[C@@H](C)CC1)=C2CC(=O)NCc1nc(-c2nc(C(=O)NCCCN(C)CCCNC(=O)c3csc(-c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC56CC6)n4)n3)cs2)cs1
• InChI: InChI=1S/C50H59N13O6S4/c1-26-19-50(26)30(42(46(69)62-50)32-10-8-28(3)56-32)18-38(65)54-21-40-58-36(25-71-40)48-60-34(23-73-48)44(67)52-14-6-16-63(4)15-5-13-51-43(66)33-22-72-47(59-33)35-24-70-39(57-35)20-53-37(64)17-29-41(31-9-7-27(2)55-31)45(68)61-49(29)11-12-49/h22-28H,5-21H2,1-4H3,(H,51,66)(H,52,67)(H,53,64)(H,54,65)(H,61,68)(H,62,69)/t26-,27+,28+,50-/m1/s1
• InChIKey: ZBQSVZYIHPRJBB-JEYGJTKZSA-N
• XLogP: 5.14
• TPSA: 254.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.37
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide (CID 137452591) is 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide is C[C@@H]1C[C@@]12NC(=O)C(C1=N[C@@H](C)CC1)=C2CC(=O)NCc1nc(-c2nc(C(=O)NCCCN(C)CCCNC(=O)c3csc(-c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC56CC6)n4)n3)cs2)cs1.

What is the InChIKey of 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is ZBQSVZYIHPRJBB-JEYGJTKZSA-N. The full InChI is InChI=1S/C50H59N13O6S4/c1-26-19-50(26)30(42(46(69)62-50)32-10-8-28(3)56-32)18-38(65)54-21-40-58-36(25-71-40)48-60-34(23-73-48)44(67)52-14-6-16-63(4)15-5-13-51-43(66)33-22-72-47(59-33)35-24-70-39(57-35)20-53-37(64)17-29-41(31-9-7-27(2)55-31)45(68)61-49(29)11-12-49/h22-28H,5-21H2,1-4H3,(H,51,66)(H,52,67)(H,53,64)(H,54,65)(H,61,68)(H,62,69)/t26-,27+,28+,50-/m1/s1.

What are the key properties of 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide?

2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1066.37 g/mol, XLogP of 5.14, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-N-[3-[methyl-[3-[[2-[2-[[[2-[(2R,3R)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]amino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137452591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).