2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide

C52H63FN4O12S — CID 174310520

About 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide

2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide (PubChem CID 174310520) has the molecular formula C52H63FN4O12S and a molecular weight of 987.16 g/mol. Its IUPAC name is 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide.

Molecular Properties

• Compound Name: 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide
• PubChem CID: 174310520
• Molecular Formula: C52H63FN4O12S
• Molecular Weight: 987.16 g/mol
• Exact Mass: 986.41
• IUPAC Name: 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide
• SMILES: Cc1ccc(OCc2cccc(NC(=O)C(C)NC(=O)C(C)NC(=O)CCN3C(=O)CC(SC(C)C)C3=O)c2)c(F)c1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
• InChI: InChI=1S/C52H63FN4O12S/c1-26(2)70-38-22-42(63)57(48(38)66)18-16-41(62)54-28(4)46(64)55-29(5)47(65)56-32-10-8-9-30(19-32)25-67-37-14-11-27(3)43(45(37)53)49-68-40-21-35-34-13-12-31-20-33(59)15-17-50(31,6)44(34)36(60)23-51(35,7)52(40,69-49)39(61)24-58/h8-11,14-15,17,19-20,26,28-29,34-36,38,40,44,49,58,60H,12-13,16,18,21-25H2,1-7H3,(H,54,62)(H,55,64)(H,56,65)/t28?,29?,34-,35-,36-,38?,40+,44+,49+,50-,51-,52+/m0/s1
• InChIKey: SLITUGKUSIEITF-PFAIWTJXSA-N
• XLogP: 4.92
• TPSA: 226.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.16
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	5
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 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide?

The IUPAC name of 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide (CID 174310520) is 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide.

What is the SMILES notation for 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide?

The canonical SMILES for 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide is Cc1ccc(OCc2cccc(NC(=O)C(C)NC(=O)C(C)NC(=O)CCN3C(=O)CC(SC(C)C)C3=O)c2)c(F)c1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.

What is the InChIKey of 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide?

The InChIKey is SLITUGKUSIEITF-PFAIWTJXSA-N. The full InChI is InChI=1S/C52H63FN4O12S/c1-26(2)70-38-22-42(63)57(48(38)66)18-16-41(62)54-28(4)46(64)55-29(5)47(65)56-32-10-8-9-30(19-32)25-67-37-14-11-27(3)43(45(37)53)49-68-40-21-35-34-13-12-31-20-33(59)15-17-50(31,6)44(34)36(60)23-51(35,7)52(40,69-49)39(61)24-58/h8-11,14-15,17,19-20,26,28-29,34-36,38,40,44,49,58,60H,12-13,16,18,21-25H2,1-7H3,(H,54,62)(H,55,64)(H,56,65)/t28?,29?,34-,35-,36-,38?,40+,44+,49+,50-,51-,52+/m0/s1.

What are the key properties of 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide?

2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide has a molecular weight of 987.16 g/mol, XLogP of 4.92, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)propanoylamino]-N-[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]propanamide is sourced from PubChem (CID 174310520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).