3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium

C57H74N12O8S6+2 — CID 158093722

About 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium

3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium (PubChem CID 158093722) has the molecular formula C57H74N12O8S6+2 and a molecular weight of 1247.70 g/mol. Its IUPAC name is 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium.

Molecular Properties

• Compound Name: 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium
• PubChem CID: 158093722
• Molecular Formula: C57H74N12O8S6+2
• Molecular Weight: 1247.70 g/mol
• Exact Mass: 1246.41
• IUPAC Name: 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium
• SMILES: C[C@@H](CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCC[S+](C)C)cs3)cs1)C1(CC1)NC2=O)NC(=O)OC(C)(C)C.C[C@H](N)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCC[S+](C)C)cs3)cs1)C1(CC1)NC2=O
• InChI: InChI=1S/C31H40N6O5S3.C26H32N6O3S3/c1-18(33-29(41)42-30(2,3)4)8-9-22-25-19(31(10-11-31)36-27(25)40)14-24(38)37(22)15-23-34-21(17-43-23)28-35-20(16-44-28)26(39)32-12-7-13-45(5)6;1-15(27)5-6-19-22-16(26(7-8-26)31-24(22)35)11-21(33)32(19)12-20-29-18(14-36-20)25-30-17(13-37-25)23(34)28-9-4-10-38(2)3/h14,16-18H,7-13,15H2,1-6H3,(H2-,32,33,36,39,40,41);11,13-15H,4-10,12,27H2,1-3H3,(H-,28,31,34,35)/p+2/t18-;15-/m00/s1
• InChIKey: FOKNHENAVZCQCK-OSTUKCPISA-P
• XLogP: 6.54
• TPSA: 276.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.70
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium?

The IUPAC name of 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium (CID 158093722) is 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium.

What is the SMILES notation for 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium?

The canonical SMILES for 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium is C[C@@H](CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCC[S+](C)C)cs3)cs1)C1(CC1)NC2=O)NC(=O)OC(C)(C)C.C[C@H](N)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCC[S+](C)C)cs3)cs1)C1(CC1)NC2=O.

What is the InChIKey of 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium?

The InChIKey is FOKNHENAVZCQCK-OSTUKCPISA-P. The full InChI is InChI=1S/C31H40N6O5S3.C26H32N6O3S3/c1-18(33-29(41)42-30(2,3)4)8-9-22-25-19(31(10-11-31)36-27(25)40)14-24(38)37(22)15-23-34-21(17-43-23)28-35-20(16-44-28)26(39)32-12-7-13-45(5)6;1-15(27)5-6-19-22-16(26(7-8-26)31-24(22)35)11-21(33)32(19)12-20-29-18(14-36-20)25-30-17(13-37-25)23(34)28-9-4-10-38(2)3/h14,16-18H,7-13,15H2,1-6H3,(H2-,32,33,36,39,40,41);11,13-15H,4-10,12,27H2,1-3H3,(H-,28,31,34,35)/p+2/t18-;15-/m00/s1.

What are the key properties of 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium?

3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium has a molecular weight of 1247.70 g/mol, XLogP of 6.54, 23 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[[4-[(3S)-3-aminobutyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;dimethyl-[3-[[2-[2-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium is sourced from PubChem (CID 158093722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).