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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide

C71H82N18O9S7 — CID 157375648

About 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide

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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 157375648) has the molecular formula C71H82N18O9S7 and a molecular weight of 1556.02 g/mol. Its IUPAC name is 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide
• PubChem CID: 157375648
• Molecular Formula: C71H82N18O9S7
• Molecular Weight: 1556.02 g/mol
• Exact Mass: 1554.46
• IUPAC Name: 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide
• SMILES: CCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.CNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.CSCCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1
• InChI: InChI=1S/C25H30N6O3S3.C24H28N6O3S2.C22H24N6O3S2/c1-14(26)4-5-18-21-15(25(6-7-25)30-23(21)34)10-20(32)31(18)11-19-28-17(13-36-19)24-29-16(12-37-24)22(33)27-8-3-9-35-2;1-3-8-26-21(32)15-11-35-23(28-15)16-12-34-18(27-16)10-30-17(5-4-13(2)25)20-14(9-19(30)31)24(6-7-24)29-22(20)33;1-11(23)3-4-15-18-12(22(5-6-22)27-20(18)31)7-17(29)28(15)8-16-25-14(10-32-16)21-26-13(9-33-21)19(30)24-2/h10,12-14H,3-9,11,26H2,1-2H3,(H,27,33)(H,30,34);9,11-13H,3-8,10,25H2,1-2H3,(H,26,32)(H,29,33);7,9-11H,3-6,8,23H2,1-2H3,(H,24,30)(H,27,31)/t14-;13-;11-/m000/s1
• InChIKey: BKHKBYUQIXNMHC-IHAAHCMBSA-N
• XLogP: 7.45
• TPSA: 396.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.02
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide (CID 157375648) is 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide is CCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.CNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.CSCCCNC(=O)c1csc(-c2csc(Cn3c(CC[C@H](C)N)c4c(cc3=O)C3(CC3)NC4=O)n2)n1.

What is the InChIKey of 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide?

The InChIKey is BKHKBYUQIXNMHC-IHAAHCMBSA-N. The full InChI is InChI=1S/C25H30N6O3S3.C24H28N6O3S2.C22H24N6O3S2/c1-14(26)4-5-18-21-15(25(6-7-25)30-23(21)34)10-20(32)31(18)11-19-28-17(13-36-19)24-29-16(12-37-24)22(33)27-8-3-9-35-2;1-3-8-26-21(32)15-11-35-23(28-15)16-12-34-18(27-16)10-30-17(5-4-13(2)25)20-14(9-19(30)31)24(6-7-24)29-22(20)33;1-11(23)3-4-15-18-12(22(5-6-22)27-20(18)31)7-17(29)28(15)8-16-25-14(10-32-16)21-26-13(9-33-21)19(30)24-2/h10,12-14H,3-9,11,26H2,1-2H3,(H,27,33)(H,30,34);9,11-13H,3-8,10,25H2,1-2H3,(H,26,32)(H,29,33);7,9-11H,3-6,8,23H2,1-2H3,(H,24,30)(H,27,31)/t14-;13-;11-/m000/s1.

What are the key properties of 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide?

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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 1556.02 g/mol, XLogP of 7.45, 27 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(3-methylsulfanylpropyl)-1,3-thiazole-4-carboxamide;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]-N-methyl-1,3-thiazole-4-carboxamide;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]-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157375648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).