(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide

C49H58N4O11 — CID 146645391

IUPAC(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide
SMILESCC/C=C\C(=O)/C=C1/CC[C@@H]2[C@@H](C1)[C@@H](O)C[C@@]1(C)[C@H]2C[C@H]2O[C@@H](c3ccc(Cc4cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN5C(=O)C=CC5=O)c4)cc3)O[C@]21C(=O)CO
InChIInChI=1S/C49H58N4O11/c1-5-6-10-35(55)23-32-13-16-36-37(24-32)39(56)26-48(4)38(36)25-41-49(48,40(57)27-54)64-47(63-41)33-14-11-30(12-15-33)21-31-8-7-9-34(22-31)52-46(62)29(3)51-45(61)28(2)50-42(58)19-20-53-43(59)17-18-44(53)60/h6-12,14-15,17-18,22-23,28-29,36-39,41,47,54,56H,5,13,16,19-21,24-27H2,1-4H3,(H,50,58)(H,51,61)(H,52,62)/b10-6-,32-23-/t28-,29-,36+,37+,38-,39-,41+,47+,48-,49+/m0/s1
InChIKeyRCDICCQJUXKIDK-PCJNCBJWSA-N
MW879.02 g/mol
LogP3.92
Rot. Bonds16

About (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide

(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide (PubChem CID 146645391) has the molecular formula C49H58N4O11 and a molecular weight of 879.02 g/mol. Its IUPAC name is (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide
PubChem CID146645391
Molecular FormulaC49H58N4O11
Molecular Weight879.02 g/mol
Exact Mass878.41
IUPAC Name(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide
SMILESCC/C=C\C(=O)/C=C1/CC[C@@H]2[C@@H](C1)[C@@H](O)C[C@@]1(C)[C@H]2C[C@H]2O[C@@H](c3ccc(Cc4cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN5C(=O)C=CC5=O)c4)cc3)O[C@]21C(=O)CO
InChIInChI=1S/C49H58N4O11/c1-5-6-10-35(55)23-32-13-16-36-37(24-32)39(56)26-48(4)38(36)25-41-49(48,40(57)27-54)64-47(63-41)33-14-11-30(12-15-33)21-31-8-7-9-34(22-31)52-46(62)29(3)51-45(61)28(2)50-42(58)19-20-53-43(59)17-18-44(53)60/h6-12,14-15,17-18,22-23,28-29,36-39,41,47,54,56H,5,13,16,19-21,24-27H2,1-4H3,(H,50,58)(H,51,61)(H,52,62)/b10-6-,32-23-/t28-,29-,36+,37+,38-,39-,41+,47+,48-,49+/m0/s1
InChIKeyRCDICCQJUXKIDK-PCJNCBJWSA-N
XLogP3.92
TPSA217.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.02
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide with MolForge

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Related Compounds

(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2R)-1-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide
CID 167594671
(2S)-N-[(2S)-1-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide
CID 163751629
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[2-hydroxy-5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide
CID 134491635
(2S)-N-[(2S)-1-[3-[[4-[(2S,4R,6R,8S,12R,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
CID 134491690
4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 167589008
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[4-[[3-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 167558279
(2R,5S)-5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methylsulfanyl]phenyl]-2-methyl-4-oxohexanamide
CID 160750501
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[4-[(1R)-1-[[5-[(1S,4R,6R,8S,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-2-pyridinyl]amino]ethyl]anilino]-1-oxopropan-2-yl]propanamide
CID 134492056
(2R,5S)-5-amino-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide
CID 157062965
(2S)-N-[(2S)-1-[3-[(1S)-1-[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]prop-2-enyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanamide
CID 163903482
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[4-[4-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]propanamide
CID 134491992
[1-[3-[[(2S)-1-[[(2S)-1-[3-[[2-fluoro-3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-4-methylphenoxy]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypoiodite
CID 174295251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide (CID 146645391) is (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide is CC/C=C\C(=O)/C=C1/CC[C@@H]2[C@@H](C1)[C@@H](O)C[C@@]1(C)[C@H]2C[C@H]2O[C@@H](c3ccc(Cc4cccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN5C(=O)C=CC5=O)c4)cc3)O[C@]21C(=O)CO.
What is the InChIKey of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide?
The InChIKey is RCDICCQJUXKIDK-PCJNCBJWSA-N. The full InChI is InChI=1S/C49H58N4O11/c1-5-6-10-35(55)23-32-13-16-36-37(24-32)39(56)26-48(4)38(36)25-41-49(48,40(57)27-54)64-47(63-41)33-14-11-30(12-15-33)21-31-8-7-9-34(22-31)52-46(62)29(3)51-45(61)28(2)50-42(58)19-20-53-43(59)17-18-44(53)60/h6-12,14-15,17-18,22-23,28-29,36-39,41,47,54,56H,5,13,16,19-21,24-27H2,1-4H3,(H,50,58)(H,51,61)(H,52,62)/b10-6-,32-23-/t28-,29-,36+,37+,38-,39-,41+,47+,48-,49+/m0/s1.
What are the key properties of (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide?
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide has a molecular weight of 879.02 g/mol, XLogP of 3.92, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,5Z,7R,8S,10S,11S,13R,15R)-8-hydroxy-11-(2-hydroxyacetyl)-10-methyl-5-[(Z)-2-oxohex-3-enylidene]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-13-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 146645391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).