N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide

C49H58N8O9S2 — CID 138630223

About N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide

N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide (PubChem CID 138630223) has the molecular formula C49H58N8O9S2 and a molecular weight of 967.18 g/mol. Its IUPAC name is N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide
• PubChem CID: 138630223
• Molecular Formula: C49H58N8O9S2
• Molecular Weight: 967.18 g/mol
• Exact Mass: 966.38
• IUPAC Name: N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide
• SMILES: CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CN(CCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc32)CC1
• InChI: InChI=1S/C49H58N8O9S2/c1-30(2)68(64,65)55-21-17-35(18-22-55)56-28-38(32-9-7-10-33(24-32)45(50)67)36-14-13-31(23-40(36)56)25-52-46(60)34-26-54(27-34)20-6-4-3-5-19-51-43(59)29-66-41-12-8-11-37-44(41)49(63)57(48(37)62)39-15-16-42(58)53-47(39)61/h7-14,23-24,28,30,34-35,39H,3-6,15-22,25-27,29H2,1-2H3,(H2,50,67)(H,51,59)(H,52,60)(H,53,58,61)
• InChIKey: GPMWHLNBZZEPCP-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 222.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.18
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide?

The IUPAC name of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide (CID 138630223) is N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide.

What is the SMILES notation for N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide?

The canonical SMILES for N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide is CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CN(CCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc32)CC1.

What is the InChIKey of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide?

The InChIKey is GPMWHLNBZZEPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N8O9S2/c1-30(2)68(64,65)55-21-17-35(18-22-55)56-28-38(32-9-7-10-33(24-32)45(50)67)36-14-13-31(23-40(36)56)25-52-46(60)34-26-54(27-34)20-6-4-3-5-19-51-43(59)29-66-41-12-8-11-37-44(41)49(63)57(48(37)62)39-15-16-42(58)53-47(39)61/h7-14,23-24,28,30,34-35,39H,3-6,15-22,25-27,29H2,1-2H3,(H2,50,67)(H,51,59)(H,52,60)(H,53,58,61).

What are the key properties of N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide?

N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide has a molecular weight of 967.18 g/mol, XLogP of 4.02, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(3-carbamothioylphenyl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)indol-6-yl]methyl]-1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]azetidine-3-carboxamide is sourced from PubChem (CID 138630223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).