(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)

C178H131N15O21S6 — CID 160893441

About (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne) (PubChem CID 160893441) has the molecular formula C178H131N15O21S6 and a molecular weight of 3008.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne).

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)
• PubChem CID: 160893441
• Molecular Formula: C178H131N15O21S6
• Molecular Weight: 3008.49 g/mol
• Exact Mass: 3005.80
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C/C=C1/NC(=O)[C@H](CSSc2ccccn2)NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](/C=C/CCSC2CC(=O)N(CC3CCC(C(=O)NC)CC3)C2=O)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1/NC(=O)[C@H](CSSc2ccccn2)NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](/C=C/CCSC2CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C2=O)OC(=O)[C@H](C(C)C)NC1=O.CN
• InChI: InChI=1S/C45H59N7O12S3.2C45H4.C42H59N7O9S3.CH5N/c1-6-30-40(57)50-39(26(4)5)45(62)63-29(21-33(53)49-38(25(2)3)42(59)48-31(41(58)47-30)24-66-67-34-12-7-9-19-46-34)11-8-10-20-65-32-22-37(56)51(43(32)60)23-27-13-15-28(16-14-27)44(61)64-52-35(54)17-18-36(52)55;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-29-38(53)48-36(25(4)5)42(57)58-28(12-9-11-19-59-31-21-34(51)49(41(31)56)22-26-14-16-27(17-15-26)37(52)43-6)20-32(50)47-35(24(2)3)40(55)46-30(39(54)45-29)23-60-61-33-13-8-10-18-44-33;1-2/h6-9,11-12,19,25-29,31-32,38-39H,10,13-18,20-24H2,1-5H3,(H,47,58)(H,48,59)(H,49,53)(H,50,57);2*1H,2H3;7-10,12-13,18,24-28,30-31,35-36H,11,14-17,19-23H2,1-6H3,(H,43,52)(H,45,54)(H,46,55)(H,47,50)(H,48,53);2H2,1H3/b11-8+,30-6+;;;12-9+,29-7+;/t27?,28?,29-,31-,32?,38+,39-;;;26?,27?,28-,30-,31?,35+,36-;/m0..0./s1
• InChIKey: SOOLGWCJHVANNR-WSPMPAHBSA-N
• XLogP: 7.42
• TPSA: 504.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3008.49
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne) (CID 160893441) is (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne).

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne) is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C/C=C1/NC(=O)[C@H](CSSc2ccccn2)NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](/C=C/CCSC2CC(=O)N(CC3CCC(C(=O)NC)CC3)C2=O)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1/NC(=O)[C@H](CSSc2ccccn2)NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](/C=C/CCSC2CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C2=O)OC(=O)[C@H](C(C)C)NC1=O.CN.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)?

The InChIKey is SOOLGWCJHVANNR-WSPMPAHBSA-N. The full InChI is InChI=1S/C45H59N7O12S3.2C45H4.C42H59N7O9S3.CH5N/c1-6-30-40(57)50-39(26(4)5)45(62)63-29(21-33(53)49-38(25(2)3)42(59)48-31(41(58)47-30)24-66-67-34-12-7-9-19-46-34)11-8-10-20-65-32-22-37(56)51(43(32)60)23-27-13-15-28(16-14-27)44(61)64-52-35(54)17-18-36(52)55;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-29-38(53)48-36(25(4)5)42(57)58-28(12-9-11-19-59-31-21-34(51)49(41(31)56)22-26-14-16-27(17-15-26)37(52)43-6)20-32(50)47-35(24(2)3)40(55)46-30(39(54)45-29)23-60-61-33-13-8-10-18-44-33;1-2/h6-9,11-12,19,25-29,31-32,38-39H,10,13-18,20-24H2,1-5H3,(H,47,58)(H,48,59)(H,49,53)(H,50,57);2*1H,2H3;7-10,12-13,18,24-28,30-31,35-36H,11,14-17,19-23H2,1-6H3,(H,43,52)(H,45,54)(H,46,55)(H,47,50)(H,48,53);2H2,1H3/b11-8+,30-6+;;;12-9+,29-7+;/t27?,28?,29-,31-,32?,38+,39-;;;26?,27?,28-,30-,31?,35+,36-;/m0..0./s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne)?

(2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne) has a molecular weight of 3008.49 g/mol, XLogP of 7.42, 29 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate;4-[[3-[(E)-4-[(3S,6E,9R,12R,16R)-6-ethylidene-2,5,8,11,14-pentaoxo-3,12-di(propan-2-yl)-9-[(pyridin-2-yldisulfanyl)methyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide;methanamine;bis(pentatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43-docosayne) is sourced from PubChem (CID 160893441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).