N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C53H72N8O10S2 — CID 156819724

About N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 156819724) has the molecular formula C53H72N8O10S2 and a molecular weight of 1045.34 g/mol. Its IUPAC name is N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 156819724
• Molecular Formula: C53H72N8O10S2
• Molecular Weight: 1045.34 g/mol
• Exact Mass: 1044.48
• IUPAC Name: N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(c3cccc(C4CCN(C5CCCCCCC5)C(CCCCC(=O)N5CC(CCOc6cccc7c6C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)C5)C4)c3)CS2)C1
• InChI: InChI=1S/C53H72N8O10S2/c1-73(69,70)59-24-21-38(32-59)49(65)54-29-46(63)57-53-55-42(33-72-53)37-12-9-11-35(27-37)36-22-25-60(39-13-5-3-2-4-6-14-39)40(28-36)15-7-8-18-47(64)58-30-34(31-58)23-26-71-44-17-10-16-41-48(44)52(68)61(51(41)67)43-19-20-45(62)56-50(43)66/h9-12,16-17,27,34,36,38-40,42-43,53,55H,2-8,13-15,18-26,28-33H2,1H3,(H,54,65)(H,57,63)(H,56,62,66)/t36?,38?,40?,42?,43-,53?/m0/s1
• InChIKey: VMBXBCUKRLMGKQ-HINLXNIMSA-N
• XLogP: 4.41
• TPSA: 223.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.34
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 156819724) is N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(c3cccc(C4CCN(C5CCCCCCC5)C(CCCCC(=O)N5CC(CCOc6cccc7c6C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)C5)C4)c3)CS2)C1.

What is the InChIKey of N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The InChIKey is VMBXBCUKRLMGKQ-HINLXNIMSA-N. The full InChI is InChI=1S/C53H72N8O10S2/c1-73(69,70)59-24-21-38(32-59)49(65)54-29-46(63)57-53-55-42(33-72-53)37-12-9-11-35(27-37)36-22-25-60(39-13-5-3-2-4-6-14-39)40(28-36)15-7-8-18-47(64)58-30-34(31-58)23-26-71-44-17-10-16-41-48(44)52(68)61(51(41)67)43-19-20-45(62)56-50(43)66/h9-12,16-17,27,34,36,38-40,42-43,53,55H,2-8,13-15,18-26,28-33H2,1H3,(H,54,65)(H,57,63)(H,56,62,66)/t36?,38?,40?,42?,43-,53?/m0/s1.

What are the key properties of N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 1045.34 g/mol, XLogP of 4.41, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[1-cyclooctyl-2-[5-[3-[2-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]oxyethyl]azetidin-1-yl]-5-oxopentyl]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156819724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).