(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate — IUPAC name, SMILES, InChIKey & properties

Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate (PubChem CID 167208054) has the molecular formula C57H75ClN8O15S2 and a molecular weight of 1211.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate.

Molecular Properties

Compound Name	(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate
PubChem CID	167208054
Molecular Formula	C57H75ClN8O15S2
Molecular Weight	1211.85 g/mol
Exact Mass	1210.45
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-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/CCCc3nc(OCCCC(=O)ON4C(=O)CCC4=O)cnc31)[C@@]1(C)C[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/C57H75ClN8O15S2/c1-32-14-11-17-42(77-10)57(75)29-41(79-54(74)61-57)33(2)36-28-56(36,6)43(27-49(71)65(8)39-25-35(24-32)26-40(76-9)51(39)58)80-53(73)34(3)64(7)46(68)21-23-82-83-55(4,5)30-44(67)63-62-38-16-12-15-37-52(38)59-31-45(60-37)78-22-13-18-50(72)81-66-47(69)19-20-48(66)70/h11,14,17,25-26,31,33-34,36,41-43,75H,12-13,15-16,18-24,27-30H2,1-10H3,(H,61,74)(H,63,67)/b17-11+,32-14+,62-38-/t33-,34-,36-,41-,42+,43-,56-,57-/m0/s1
InChIKey	PGWASLOOUDJLGM-AQASGUDESA-N
XLogP	6.74
TPSA	284.09 Å²
H-Bond Donors	3
H-Bond Acceptors	20
Rotatable Bonds	19
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.85
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate (CID 167208054) is (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-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/CCCc3nc(OCCCC(=O)ON4C(=O)CCC4=O)cnc31)[C@@]1(C)C[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-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate?

The InChIKey is PGWASLOOUDJLGM-AQASGUDESA-N. The full InChI is InChI=1S/C57H75ClN8O15S2/c1-32-14-11-17-42(77-10)57(75)29-41(79-54(74)61-57)33(2)36-28-56(36,6)43(27-49(71)65(8)39-25-35(24-32)26-40(76-9)51(39)58)80-53(73)34(3)64(7)46(68)21-23-82-83-55(4,5)30-44(67)63-62-38-16-12-15-37-52(38)59-31-45(60-37)78-22-13-18-50(72)81-66-47(69)19-20-48(66)70/h11,14,17,25-26,31,33-34,36,41-43,75H,12-13,15-16,18-24,27-30H2,1-10H3,(H,61,74)(H,63,67)/b17-11+,32-14+,62-38-/t33-,34-,36-,41-,42+,43-,56-,57-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate?

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[[3-[[3-[[(2S)-1-[[(1S,2S,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-24-oxa-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]-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoate is sourced from PubChem (CID 167208054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).