(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

C48H56N6O11 — CID 134492056

About (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

(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 (PubChem CID 134492056) has the molecular formula C48H56N6O11 and a molecular weight of 893.01 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134492056
• Molecular Formula: C48H56N6O11
• Molecular Weight: 893.01 g/mol
• Exact Mass: 892.40
• IUPAC Name: (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
• SMILES: C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc([C@@H](C)Nc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)C6C(O)C[C@]5(C)[C@]4(C(=O)CO)O3)cn2)cc1
• InChI: InChI=1S/C48H56N6O11/c1-25(28-6-10-31(11-7-28)53-44(63)27(3)52-43(62)26(2)51-39(59)17-19-54-40(60)14-15-41(54)61)50-38-13-8-29(23-49-38)45-64-37-21-34-33-12-9-30-20-32(56)16-18-46(30,4)42(33)35(57)22-47(34,5)48(37,65-45)36(58)24-55/h6-8,10-11,13-16,18,20,23,25-27,33-35,37,42,45,55,57H,9,12,17,19,21-22,24H2,1-5H3,(H,49,50)(H,51,59)(H,52,62)(H,53,63)/t25-,26+,27+,33+,34?,35?,37-,42?,45-,46+,47+,48-/m1/s1
• InChIKey: XDKZGHAPERGFOU-KKHMYRSPSA-N
• XLogP: 3.12
• TPSA: 242.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.01
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc([C@@H](C)Nc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)C6C(O)C[C@]5(C)[C@]4(C(=O)CO)O3)cn2)cc1.

What is the InChIKey of (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?

The InChIKey is XDKZGHAPERGFOU-KKHMYRSPSA-N. The full InChI is InChI=1S/C48H56N6O11/c1-25(28-6-10-31(11-7-28)53-44(63)27(3)52-43(62)26(2)51-39(59)17-19-54-40(60)14-15-41(54)61)50-38-13-8-29(23-49-38)45-64-37-21-34-33-12-9-30-20-32(56)16-18-46(30,4)42(33)35(57)22-47(34,5)48(37,65-45)36(58)24-55/h6-8,10-11,13-16,18,20,23,25-27,33-35,37,42,45,55,57H,9,12,17,19,21-22,24H2,1-5H3,(H,49,50)(H,51,59)(H,52,62)(H,53,63)/t25-,26+,27+,33+,34?,35?,37-,42?,45-,46+,47+,48-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 893.01 g/mol, XLogP of 3.12, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134492056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).