(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate — IUPAC name, SMILES, InChIKey & properties

Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate (PubChem CID 172972666) has the molecular formula C58H74ClFN6O16S2 and a molecular weight of 1229.84 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-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-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate
PubChem CID	172972666
Molecular Formula	C58H74ClFN6O16S2
Molecular Weight	1229.84 g/mol
Exact Mass	1228.43
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate
SMILES	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@]1(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
InChI	InChI=1S/C58H74ClFN6O16S2/c1-32-14-11-17-43(77-10)58(75)30-42(79-55(74)61-58)33(2)53-57(6,81-53)44(29-49(71)65(8)40-25-35(24-32)26-41(76-9)52(40)59)80-54(73)34(3)64(7)46(68)21-23-83-84-56(4,5)31-45(67)63-62-39-16-12-15-36-27-37(28-38(60)51(36)39)78-22-13-18-50(72)82-66-47(69)19-20-48(66)70/h11,14,17,25-28,33-34,42-44,53,75H,12-13,15-16,18-24,29-31H2,1-10H3,(H,61,74)(H,63,67)/b17-11+,32-14+,62-39+/t33-,34+,42+,43-,44+,53+,57+,58+/m1/s1
InChIKey	IDYVTFCMWCQEPS-AKEPLMOWSA-N
XLogP	7.22
TPSA	270.84 Å²
H-Bond Donors	3
H-Bond Acceptors	19
Rotatable Bonds	19
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.84
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-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-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate (CID 172972666) is (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-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-[[(1S,2R,3S,5S,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]-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-[[(1S,2R,3S,5S,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]-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@]1(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-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?

The InChIKey is IDYVTFCMWCQEPS-AKEPLMOWSA-N. The full InChI is InChI=1S/C58H74ClFN6O16S2/c1-32-14-11-17-43(77-10)58(75)30-42(79-55(74)61-58)33(2)53-57(6,81-53)44(29-49(71)65(8)40-25-35(24-32)26-41(76-9)52(40)59)80-54(73)34(3)64(7)46(68)21-23-83-84-56(4,5)31-45(67)63-62-39-16-12-15-36-27-37(28-38(60)51(36)39)78-22-13-18-50(72)82-66-47(69)19-20-48(66)70/h11,14,17,25-28,33-34,42-44,53,75H,12-13,15-16,18-24,29-31H2,1-10H3,(H,61,74)(H,63,67)/b17-11+,32-14+,62-39+/t33-,34+,42+,43-,44+,53+,57+,58+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate?

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,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]-4-fluoro-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate is sourced from PubChem (CID 172972666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).