(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate

C58H76ClFN6O16S2 — CID 138720570

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-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\CCCc3cc(OCCCC(=O)ON4C(=O)CCC4=O)cc(F)c31)C(C)(O)C[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C58H76ClFN6O16S2/c1-33-14-11-17-44(78-10)58(76)31-43(80-55(74)61-58)34(2)30-57(6,75)45(29-50(71)65(8)41-25-36(24-33)26-42(77-9)53(41)59)81-54(73)35(3)64(7)47(68)21-23-83-84-56(4,5)32-46(67)63-62-40-16-12-15-37-27-38(28-39(60)52(37)40)79-22-13-18-51(72)82-66-48(69)19-20-49(66)70/h11,14,17,25-28,34-35,43-45,75-76H,12-13,15-16,18-24,29-32H2,1-10H3,(H,61,74)(H,63,67)/b17-11+,33-14+,62-40+/t34-,35-,43-,44+,45-,57?,58-/m0/s1
InChIKeyMSUXZCXWGJOXDO-COENBRPQSA-N
MW1231.86 g/mol
LogP7.20
Rot. Bonds19

About (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate (PubChem CID 138720570) has the molecular formula C58H76ClFN6O16S2 and a molecular weight of 1231.86 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate
PubChem CID138720570
Molecular FormulaC58H76ClFN6O16S2
Molecular Weight1231.86 g/mol
Exact Mass1230.44
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-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\CCCc3cc(OCCCC(=O)ON4C(=O)CCC4=O)cc(F)c31)C(C)(O)C[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIInChI=1S/C58H76ClFN6O16S2/c1-33-14-11-17-44(78-10)58(76)31-43(80-55(74)61-58)34(2)30-57(6,75)45(29-50(71)65(8)41-25-36(24-33)26-42(77-9)53(41)59)81-54(73)35(3)64(7)47(68)21-23-83-84-56(4,5)32-46(67)63-62-40-16-12-15-37-27-38(28-39(60)52(37)40)79-22-13-18-51(72)82-66-48(69)19-20-49(66)70/h11,14,17,25-28,34-35,43-45,75-76H,12-13,15-16,18-24,29-32H2,1-10H3,(H,61,74)(H,63,67)/b17-11+,33-14+,62-40+/t34-,35-,43-,44+,45-,57?,58-/m0/s1
InChIKeyMSUXZCXWGJOXDO-COENBRPQSA-N
XLogP7.20
TPSA278.54 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.86
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate (CID 138720570) is (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-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\CCCc3cc(OCCCC(=O)ON4C(=O)CCC4=O)cc(F)c31)C(C)(O)C[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-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?
The InChIKey is MSUXZCXWGJOXDO-COENBRPQSA-N. The full InChI is InChI=1S/C58H76ClFN6O16S2/c1-33-14-11-17-44(78-10)58(76)31-43(80-55(74)61-58)34(2)30-57(6,75)45(29-50(71)65(8)41-25-36(24-33)26-42(77-9)53(41)59)81-54(73)35(3)64(7)47(68)21-23-83-84-56(4,5)32-46(67)63-62-40-16-12-15-37-27-38(28-39(60)52(37)40)79-22-13-18-51(72)82-66-48(69)19-20-49(66)70/h11,14,17,25-28,34-35,43-45,75-76H,12-13,15-16,18-24,29-32H2,1-10H3,(H,61,74)(H,63,67)/b17-11+,33-14+,62-40+/t34-,35-,43-,44+,45-,57?,58-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate has a molecular weight of 1231.86 g/mol, XLogP of 7.20, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(3E,5E,7R,8S,12S,13S,16S)-21-chloro-8,15-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-10,18-dioxo-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate is sourced from PubChem (CID 138720570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).