(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate

C57H73ClN6O18S3 — CID 156673841

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C1\CCS(=O)(=O)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc31)C1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C57H73ClN6O18S3/c1-32-13-11-14-43(77-10)57(73)30-41(79-54(72)59-57)33(2)52-56(6,81-52)44(29-49(69)63(8)39-26-35(25-32)27-40(76-9)51(39)58)80-53(71)34(3)62(7)46(66)20-23-83-84-55(4,5)31-45(65)61-60-38-21-24-85(74,75)42-28-36(16-17-37(38)42)78-22-12-15-50(70)82-64-47(67)18-19-48(64)68/h11,13-14,16-17,26-28,33-34,41,43-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65)/b14-11+,32-13+,60-38+/t33-,34+,41+,43-,44+,52+,56?,57+/m1/s1
InChIKeyGRPUGPIDBSYKNY-HCTJIAQBSA-N
MW1261.89 g/mol
LogP5.92
Rot. Bonds19

About (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate (PubChem CID 156673841) has the molecular formula C57H73ClN6O18S3 and a molecular weight of 1261.89 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
PubChem CID156673841
Molecular FormulaC57H73ClN6O18S3
Molecular Weight1261.89 g/mol
Exact Mass1260.38
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C1\CCS(=O)(=O)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc31)C1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C57H73ClN6O18S3/c1-32-13-11-14-43(77-10)57(73)30-41(79-54(72)59-57)33(2)52-56(6,81-52)44(29-49(69)63(8)39-26-35(25-32)27-40(76-9)51(39)58)80-53(71)34(3)62(7)46(66)20-23-83-84-55(4,5)31-45(65)61-60-38-21-24-85(74,75)42-28-36(16-17-37(38)42)78-22-12-15-50(70)82-64-47(67)18-19-48(64)68/h11,13-14,16-17,26-28,33-34,41,43-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65)/b14-11+,32-13+,60-38+/t33-,34+,41+,43-,44+,52+,56?,57+/m1/s1
InChIKeyGRPUGPIDBSYKNY-HCTJIAQBSA-N
XLogP5.92
TPSA304.98 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.89
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate (CID 156673841) is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C1\CCS(=O)(=O)c3cc(OCCCC(=O)ON4C(=O)CCC4=O)ccc31)C1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate?
The InChIKey is GRPUGPIDBSYKNY-HCTJIAQBSA-N. The full InChI is InChI=1S/C57H73ClN6O18S3/c1-32-13-11-14-43(77-10)57(73)30-41(79-54(72)59-57)33(2)52-56(6,81-52)44(29-49(69)63(8)39-26-35(25-32)27-40(76-9)51(39)58)80-53(71)34(3)62(7)46(66)20-23-83-84-55(4,5)31-45(65)61-60-38-21-24-85(74,75)42-28-36(16-17-37(38)42)78-22-12-15-50(70)82-64-47(67)18-19-48(64)68/h11,13-14,16-17,26-28,33-34,41,43-44,52,73H,12,15,18-25,29-31H2,1-10H3,(H,59,72)(H,61,65)/b14-11+,32-13+,60-38+/t33-,34+,41+,43-,44+,52+,56?,57+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate has a molecular weight of 1261.89 g/mol, XLogP of 5.92, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate is sourced from PubChem (CID 156673841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).