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-[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

C49H57N13O6S4 — CID 137452536

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-[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-[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 137452536) has the molecular formula C49H57N13O6S4 and a molecular weight of 1052.35 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-[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-[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: 137452536
• Molecular Formula: C49H57N13O6S4
• Molecular Weight: 1052.35 g/mol
• Exact Mass: 1051.34
• 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-[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]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)CCCNC(=O)c5csc(-c6csc(CNC(=O)CC7=C(C8=N[C@@H](C)CC8)C(=O)NC78CC8)n6)n5)cs4)cs3)C3(CC3)NC2=O)=N1
• InChI: InChI=1S/C49H57N13O6S4/c1-26-6-8-30(54-26)40-28(48(10-11-48)60-44(40)67)18-36(63)52-20-38-56-34(24-69-38)46-58-32(22-71-46)42(65)50-14-4-16-62(3)17-5-15-51-43(66)33-23-72-47(59-33)35-25-70-39(57-35)21-53-37(64)19-29-41(31-9-7-27(2)55-31)45(68)61-49(29)12-13-49/h22-27H,4-21H2,1-3H3,(H,50,65)(H,51,66)(H,52,63)(H,53,64)(H,60,67)(H,61,68)/t26-,27-/m0/s1
• InChIKey: WDCFRJFJPHMTCJ-SVBPBHIXSA-N
• XLogP: 4.90
• TPSA: 254.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.35
LogP ≤ 5	4.90
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-[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-[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 137452536) 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-[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-[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-[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]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)CCCNC(=O)c5csc(-c6csc(CNC(=O)CC7=C(C8=N[C@@H](C)CC8)C(=O)NC78CC8)n6)n5)cs4)cs3)C3(CC3)NC2=O)=N1.

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-[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 WDCFRJFJPHMTCJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C49H57N13O6S4/c1-26-6-8-30(54-26)40-28(48(10-11-48)60-44(40)67)18-36(63)52-20-38-56-34(24-69-38)46-58-32(22-71-46)42(65)50-14-4-16-62(3)17-5-15-51-43(66)33-23-72-47(59-33)35-25-70-39(57-35)21-53-37(64)19-29-41(31-9-7-27(2)55-31)45(68)61-49(29)12-13-49/h22-27H,4-21H2,1-3H3,(H,50,65)(H,51,66)(H,52,63)(H,53,64)(H,60,67)(H,61,68)/t26-,27-/m0/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-[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-[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 1052.35 g/mol, XLogP of 4.90, 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-[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 137452536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).