N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C51H57F2N3O14S — CID 134491817

About N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 134491817) has the molecular formula C51H57F2N3O14S and a molecular weight of 1006.09 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 134491817
• Molecular Formula: C51H57F2N3O14S
• Molecular Weight: 1006.09 g/mol
• Exact Mass: 1005.35
• IUPAC Name: N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: C[C@]12C[C@@H]3O[C@]45C=CC(=O)C=C4[C@@H](F)C[C@@H](C1C[C@H]1O[C@@H](c4ccc(Sc6cccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc4)O[C@]12C(=O)CO)[C@]35F
• InChI: InChI=1S/C51H57F2N3O14S/c1-48-29-42-50(53)37(27-39(52)38-26-33(58)11-14-49(38,50)69-42)36(48)28-41-51(48,40(59)30-57)70-47(68-41)31-5-7-34(8-6-31)71-35-4-2-3-32(25-35)55-44(61)13-17-64-19-21-66-23-24-67-22-20-65-18-15-54-43(60)12-16-56-45(62)9-10-46(56)63/h2-11,14,25-26,36-37,39,41-42,47,57H,12-13,15-24,27-30H2,1H3,(H,54,60)(H,55,61)/t36?,37-,39-,41+,42-,47+,48-,49+,50-,51+/m0/s1
• InChIKey: TUKWKBRINPZGOD-KAPADHKZSA-N
• XLogP: 4.08
• TPSA: 214.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.09
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 134491817) is N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is C[C@]12C[C@@H]3O[C@]45C=CC(=O)C=C4[C@@H](F)C[C@@H](C1C[C@H]1O[C@@H](c4ccc(Sc6cccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc4)O[C@]12C(=O)CO)[C@]35F.

What is the InChIKey of N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is TUKWKBRINPZGOD-KAPADHKZSA-N. The full InChI is InChI=1S/C51H57F2N3O14S/c1-48-29-42-50(53)37(27-39(52)38-26-33(58)11-14-49(38,50)69-42)36(48)28-41-51(48,40(59)30-57)70-47(68-41)31-5-7-34(8-6-31)71-35-4-2-3-32(25-35)55-44(61)13-17-64-19-21-66-23-24-67-22-20-65-18-15-54-43(60)12-16-56-45(62)9-10-46(56)63/h2-11,14,25-26,36-37,39,41-42,47,57H,12-13,15-24,27-30H2,1H3,(H,54,60)(H,55,61)/t36?,37-,39-,41+,42-,47+,48-,49+,50-,51+/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 1006.09 g/mol, XLogP of 4.08, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[3-[4-[(1S,4R,6R,8S,9S,11S,13R,19S,21S)-19,21-difluoro-8-(2-hydroxyacetyl)-9-methyl-16-oxo-5,7,12-trioxahexacyclo[9.9.1.02,9.04,8.013,18.013,21]henicosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 134491817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).