N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C43H65N9O9S2 — CID 169317077

About N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169317077) has the molecular formula C43H65N9O9S2 and a molecular weight of 916.18 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• PubChem CID: 169317077
• Molecular Formula: C43H65N9O9S2
• Molecular Weight: 916.18 g/mol
• Exact Mass: 915.43
• IUPAC Name: N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(C5(C(=O)N6CCN(C7CCC8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8C7)CC6)CC5)C4)C3)CS2)C1
• InChI: InChI=1S/C43H65N9O9S2/c1-63(60,61)51-14-10-28(23-51)37(55)45-22-36(54)48-42-46-32(24-62-42)27-4-2-3-25(19-27)26-9-13-44-34(20-26)43(11-12-43)41(59)50-17-15-49(16-18-50)29-5-6-30-31(21-29)40(58)52(39(30)57)33-7-8-35(53)47-38(33)56/h25-34,42,44,46H,2-24H2,1H3,(H,45,55)(H,48,54)(H,47,53,56)
• InChIKey: HJNWZWZAIJPJAY-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 226.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.18
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The IUPAC name of N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169317077) is N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(C5(C(=O)N6CCN(C7CCC8C(=O)N(C9CCC(=O)NC9=O)C(=O)C8C7)CC6)CC5)C4)C3)CS2)C1.

What is the InChIKey of N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

The InChIKey is HJNWZWZAIJPJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N9O9S2/c1-63(60,61)51-14-10-28(23-51)37(55)45-22-36(54)48-42-46-32(24-62-42)27-4-2-3-25(19-27)26-9-13-44-34(20-26)43(11-12-43)41(59)50-17-15-49(16-18-50)29-5-6-30-31(21-29)40(58)52(39(30)57)33-7-8-35(53)47-38(33)56/h25-34,42,44,46H,2-24H2,1H3,(H,45,55)(H,48,54)(H,47,53,56).

What are the key properties of N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?

N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 916.18 g/mol, XLogP of -0.45, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[3-[2-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazine-1-carbonyl]cyclopropyl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169317077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).