N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C49H53F2N3O12 — CID 134491787

IUPACN-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESC[C@]12C[C@@H]3O[C@]45C=CC(=O)C=C4[C@@H](F)C[C@@H](C1C[C@H]1O[C@@H](c4ccc(Cc6cccc(NC(=O)CCOCCOCCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc4)O[C@]12C(=O)CO)[C@]35F
InChIInChI=1S/C49H53F2N3O12/c1-46-27-40-48(51)35(25-37(50)36-24-33(56)12-15-47(36,48)65-40)34(46)26-39-49(46,38(57)28-55)66-45(64-39)31-8-6-29(7-9-31)22-30-4-2-5-32(23-30)53-42(59)14-19-63-21-20-62-18-3-16-52-41(58)13-17-54-43(60)10-11-44(54)61/h2,4-12,15,23-24,34-35,37,39-40,45,55H,3,13-14,16-22,25-28H2,1H3,(H,52,58)(H,53,59)/t34?,35-,37-,39+,40-,45+,46-,47+,48-,49+/m0/s1
InChIKeySCPIIXIQWWNYSX-HVTNUXPLSA-N
MW913.97 g/mol
LogP3.87
Rot. Bonds19

About N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 134491787) has the molecular formula C49H53F2N3O12 and a molecular weight of 913.97 g/mol. Its IUPAC name is N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID134491787
Molecular FormulaC49H53F2N3O12
Molecular Weight913.97 g/mol
Exact Mass913.36
IUPAC NameN-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESC[C@]12C[C@@H]3O[C@]45C=CC(=O)C=C4[C@@H](F)C[C@@H](C1C[C@H]1O[C@@H](c4ccc(Cc6cccc(NC(=O)CCOCCOCCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc4)O[C@]12C(=O)CO)[C@]35F
InChIInChI=1S/C49H53F2N3O12/c1-46-27-40-48(51)35(25-37(50)36-24-33(56)12-15-47(36,48)65-40)34(46)26-39-49(46,38(57)28-55)66-45(64-39)31-8-6-29(7-9-31)22-30-4-2-5-32(23-30)53-42(59)14-19-63-21-20-62-18-3-16-52-41(58)13-17-54-43(60)10-11-44(54)61/h2,4-12,15,23-24,34-35,37,39-40,45,55H,3,13-14,16-22,25-28H2,1H3,(H,52,58)(H,53,59)/t34?,35-,37-,39+,40-,45+,46-,47+,48-,49+/m0/s1
InChIKeySCPIIXIQWWNYSX-HVTNUXPLSA-N
XLogP3.87
TPSA196.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.97
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 134491787) is N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-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(Cc6cccc(NC(=O)CCOCCOCCCNC(=O)CCN7C(=O)C=CC7=O)c6)cc4)O[C@]12C(=O)CO)[C@]35F.
What is the InChIKey of N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is SCPIIXIQWWNYSX-HVTNUXPLSA-N. The full InChI is InChI=1S/C49H53F2N3O12/c1-46-27-40-48(51)35(25-37(50)36-24-33(56)12-15-47(36,48)65-40)34(46)26-39-49(46,38(57)28-55)66-45(64-39)31-8-6-29(7-9-31)22-30-4-2-5-32(23-30)53-42(59)14-19-63-21-20-62-18-3-16-52-41(58)13-17-54-43(60)10-11-44(54)61/h2,4-12,15,23-24,34-35,37,39-40,45,55H,3,13-14,16-22,25-28H2,1H3,(H,52,58)(H,53,59)/t34?,35-,37-,39+,40-,45+,46-,47+,48-,49+/m0/s1.
What are the key properties of N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 913.97 g/mol, XLogP of 3.87, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[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]methyl]anilino]-3-oxopropoxy]ethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 134491787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).