N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C34H43FN6O6 — CID 45267900

IUPACN-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESC[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)NCCNC(=O)c1cc(NC(=O)c2nccn2C)cn1C
InChIInChI=1S/C34H43FN6O6/c1-19-14-24-23-7-6-20-15-22(42)8-9-31(20,2)33(23,35)26(43)17-32(24,3)34(19,47)30(46)38-11-10-37-28(44)25-16-21(18-41(25)5)39-29(45)27-36-12-13-40(27)4/h8-9,12-13,15-16,18-19,23-24,26,43,47H,6-7,10-11,14,17H2,1-5H3,(H,37,44)(H,38,46)(H,39,45)/t19-,23+,24+,26+,31+,32+,33+,34+/m0/s1
InChIKeyVUVWYRQWUGJCGK-WRWHEUJCSA-N
MW650.75 g/mol
LogP2.20
Rot. Bonds7

About N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 45267900) has the molecular formula C34H43FN6O6 and a molecular weight of 650.75 g/mol. Its IUPAC name is N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID45267900
Molecular FormulaC34H43FN6O6
Molecular Weight650.75 g/mol
Exact Mass650.32
IUPAC NameN-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESC[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)NCCNC(=O)c1cc(NC(=O)c2nccn2C)cn1C
InChIInChI=1S/C34H43FN6O6/c1-19-14-24-23-7-6-20-15-22(42)8-9-31(20,2)33(23,35)26(43)17-32(24,3)34(19,47)30(46)38-11-10-37-28(44)25-16-21(18-41(25)5)39-29(45)27-36-12-13-40(27)4/h8-9,12-13,15-16,18-19,23-24,26,43,47H,6-7,10-11,14,17H2,1-5H3,(H,37,44)(H,38,46)(H,39,45)/t19-,23+,24+,26+,31+,32+,33+,34+/m0/s1
InChIKeyVUVWYRQWUGJCGK-WRWHEUJCSA-N
XLogP2.20
TPSA167.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.75
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 45267900) is N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)NCCNC(=O)c1cc(NC(=O)c2nccn2C)cn1C.
What is the InChIKey of N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is VUVWYRQWUGJCGK-WRWHEUJCSA-N. The full InChI is InChI=1S/C34H43FN6O6/c1-19-14-24-23-7-6-20-15-22(42)8-9-31(20,2)33(23,35)26(43)17-32(24,3)34(19,47)30(46)38-11-10-37-28(44)25-16-21(18-41(25)5)39-29(45)27-36-12-13-40(27)4/h8-9,12-13,15-16,18-19,23-24,26,43,47H,6-7,10-11,14,17H2,1-5H3,(H,37,44)(H,38,46)(H,39,45)/t19-,23+,24+,26+,31+,32+,33+,34+/m0/s1.
What are the key properties of N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 650.75 g/mol, XLogP of 2.20, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[(8R,9S,10R,11R,13R,14R,16S,17S)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 45267900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).