(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

C50H57N3O10S — CID 160750501

About (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

(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 (PubChem CID 160750501) has the molecular formula C50H57N3O10S and a molecular weight of 892.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160750501
• Molecular Formula: C50H57N3O10S
• Molecular Weight: 892.08 g/mol
• Exact Mass: 891.38
• IUPAC Name: (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
• SMILES: C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CSc4cccc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCN5C(=O)C=CC5=O)c4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C50H57N3O10S/c1-28-17-19-48(4)33(21-28)13-14-36-37-24-41-50(40(57)26-54,49(37,5)25-39(56)45(36)48)63-47(62-41)32-11-9-31(10-12-32)27-64-35-8-6-7-34(23-35)52-46(61)29(2)22-38(55)30(3)51-42(58)18-20-53-43(59)15-16-44(53)60/h6-12,15-17,19,21,23,29-30,36-37,39,41,45,47,54,56H,1,13-14,18,20,22,24-27H2,2-5H3,(H,51,58)(H,52,61)/t29-,30+,36+,37+,39+,41-,45-,47-,48+,49+,50-/m1/s1
• InChIKey: RWTGMWSBWRDGRI-VZNDGHLWSA-N
• XLogP: 5.92
• TPSA: 188.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.08
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CSc4cccc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCN5C(=O)C=CC5=O)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (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?

The InChIKey is RWTGMWSBWRDGRI-VZNDGHLWSA-N. The full InChI is InChI=1S/C50H57N3O10S/c1-28-17-19-48(4)33(21-28)13-14-36-37-24-41-50(40(57)26-54,49(37,5)25-39(56)45(36)48)63-47(62-41)32-11-9-31(10-12-32)27-64-35-8-6-7-34(23-35)52-46(61)29(2)22-38(55)30(3)51-42(58)18-20-53-43(59)15-16-44(53)60/h6-12,15-17,19,21,23,29-30,36-37,39,41,45,47,54,56H,1,13-14,18,20,22,24-27H2,2-5H3,(H,51,58)(H,52,61)/t29-,30+,36+,37+,39+,41-,45-,47-,48+,49+,50-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 892.08 g/mol, XLogP of 5.92, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).