(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate

C94H128N16O25S6 — CID 158928586

About (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate (PubChem CID 158928586) has the molecular formula C94H128N16O25S6 and a molecular weight of 2074.55 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate
• PubChem CID: 158928586
• Molecular Formula: C94H128N16O25S6
• Molecular Weight: 2074.55 g/mol
• Exact Mass: 2072.76
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate
• SMILES: CCC(C)C[C@@H]1NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(CC(=O)CCSSCCN(CCSSCCC(=O)Cc5ccc6[nH]c7c(c6c5)C[C@@H]5CC(=O)[C@H](C)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](CS7)NC(=O)[C@@H](C(C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)CC)NC5=O)C(=O)CCC(=O)ON5C(=O)CCC5=O)cc4c3C2)NC(=O)[C@@H](C(C)O)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C94H128N16O25S6/c1-11-45(3)29-67-85(127)97-49(7)81(123)105-79(51(9)111)89(131)101-69-43-136-91-63(35-55(83(125)99-67)37-73(117)47(5)95-87(129)71-39-59(115)41-108(71)93(69)133)61-33-53(13-15-65(61)103-91)31-57(113)21-25-138-140-27-23-107(75(119)19-20-78(122)135-110-76(120)17-18-77(110)121)24-28-141-139-26-22-58(114)32-54-14-16-66-62(34-54)64-36-56-38-74(118)48(6)96-88(130)72-40-60(116)42-109(72)94(134)70(44-137-92(64)104-66)102-90(132)80(52(10)112)106-82(124)50(8)98-86(128)68(100-84(56)126)30-46(4)12-2/h13-16,33-34,45-52,55-56,59-60,67-72,79-80,103-104,111-112,115-116H,11-12,17-32,35-44H2,1-10H3,(H,95,129)(H,96,130)(H,97,127)(H,98,128)(H,99,125)(H,100,126)(H,101,131)(H,102,132)(H,105,123)(H,106,124)/t45?,46?,47-,48-,49-,50-,51?,52?,55+,56+,59+,60+,67-,68-,69+,70+,71-,72-,79+,80+/m0/s1
• InChIKey: OYBLFUJSPGEYGN-PNGFGIPISA-N
• XLogP: 1.29
• TPSA: 596.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.55
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate (CID 158928586) is (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate is CCC(C)C[C@@H]1NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(CC(=O)CCSSCCN(CCSSCCC(=O)Cc5ccc6[nH]c7c(c6c5)C[C@@H]5CC(=O)[C@H](C)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@@H](CS7)NC(=O)[C@@H](C(C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)CC)NC5=O)C(=O)CCC(=O)ON5C(=O)CCC5=O)cc4c3C2)NC(=O)[C@@H](C(C)O)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate?

The InChIKey is OYBLFUJSPGEYGN-PNGFGIPISA-N. The full InChI is InChI=1S/C94H128N16O25S6/c1-11-45(3)29-67-85(127)97-49(7)81(123)105-79(51(9)111)89(131)101-69-43-136-91-63(35-55(83(125)99-67)37-73(117)47(5)95-87(129)71-39-59(115)41-108(71)93(69)133)61-33-53(13-15-65(61)103-91)31-57(113)21-25-138-140-27-23-107(75(119)19-20-78(122)135-110-76(120)17-18-77(110)121)24-28-141-139-26-22-58(114)32-54-14-16-66-62(34-54)64-36-56-38-74(118)48(6)96-88(130)72-40-60(116)42-109(72)94(134)70(44-137-92(64)104-66)102-90(132)80(52(10)112)106-82(124)50(8)98-86(128)68(100-84(56)126)30-46(4)12-2/h13-16,33-34,45-52,55-56,59-60,67-72,79-80,103-104,111-112,115-116H,11-12,17-32,35-44H2,1-10H3,(H,95,129)(H,96,130)(H,97,127)(H,98,128)(H,99,125)(H,100,126)(H,101,131)(H,102,132)(H,105,123)(H,106,124)/t45?,46?,47-,48-,49-,50-,51?,52?,55+,56+,59+,60+,67-,68-,69+,70+,71-,72-,79+,80+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate has a molecular weight of 2074.55 g/mol, XLogP of 1.29, 30 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[[4-[(1R,14S,18R,20S,23S,28S,31S,34R)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-28-(2-methylbutyl)-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,33,36-heptazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3-oxobutyl]disulfanyl]ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 158928586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).