(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

C49H56N4O10 — CID 167594671

About (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

(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 (PubChem CID 167594671) has the molecular formula C49H56N4O10 and a molecular weight of 861.00 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167594671
• Molecular Formula: C49H56N4O10
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.40
• IUPAC Name: (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
• 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(Cc4cccc(NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCN5C(=O)C=CC5=O)c4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C49H56N4O10/c1-27-17-19-47(4)33(21-27)13-14-35-36-24-39-49(38(56)26-54,48(36,5)25-37(55)43(35)47)63-46(62-39)32-11-9-30(10-12-32)22-31-7-6-8-34(23-31)52-45(61)29(3)51-44(60)28(2)50-40(57)18-20-53-41(58)15-16-42(53)59/h6-12,15-17,19,21,23,28-29,35-37,39,43,46,54-55H,1,13-14,18,20,22,24-26H2,2-5H3,(H,50,57)(H,51,60)(H,52,61)/t28-,29-,35+,36+,37+,39-,43-,46-,47+,48+,49-/m1/s1
• InChIKey: IWYQQFRFDYPIPQ-MXGSWOQRSA-N
• XLogP: 4.13
• TPSA: 200.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	861.00
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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(Cc4cccc(NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCN5C(=O)C=CC5=O)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (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?

The InChIKey is IWYQQFRFDYPIPQ-MXGSWOQRSA-N. The full InChI is InChI=1S/C49H56N4O10/c1-27-17-19-47(4)33(21-27)13-14-35-36-24-39-49(38(56)26-54,48(36,5)25-37(55)43(35)47)63-46(62-39)32-11-9-30(10-12-32)22-31-7-6-8-34(23-31)52-45(61)29(3)51-44(60)28(2)50-40(57)18-20-53-41(58)15-16-42(53)59/h6-12,15-17,19,21,23,28-29,35-37,39,43,46,54-55H,1,13-14,18,20,22,24-26H2,2-5H3,(H,50,57)(H,51,60)(H,52,61)/t28-,29-,35+,36+,37+,39-,43-,46-,47+,48+,49-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 861.00 g/mol, XLogP of 4.13, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).