1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C47H60FN4O10- — CID 142351920

About 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 142351920) has the molecular formula C47H60FN4O10- and a molecular weight of 860.01 g/mol. Its IUPAC name is 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 142351920
• Molecular Formula: C47H60FN4O10-
• Molecular Weight: 860.01 g/mol
• Exact Mass: 859.43
• IUPAC Name: 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NC(Cc1cc(O)cc(F)c1)C(=O)N1CCCC(C(=O)[O-])N1)C(C)C)[C@H](O)[C@@H](C)C/C=C/C=C/CC/C(C)=C/C=C/C(=O)Oc1ccccc1
• InChI: InChI=1S/C47H61FN4O10/c1-30(2)42(45(58)49-40(28-34-26-35(48)29-36(54)27-34)46(59)52-25-15-21-39(51-52)47(60)61)50-44(57)38(24-23-33(5)53)43(56)32(4)18-11-8-6-7-10-16-31(3)17-14-22-41(55)62-37-19-12-9-13-20-37/h6-9,11-14,17,19-20,22,26-27,29-30,32,38-40,42-43,51,54,56H,10,15-16,18,21,23-25,28H2,1-5H3,(H,49,58)(H,50,57)(H,60,61)/p-1/b7-6+,11-8+,22-14+,31-17+/t32-,38+,39?,40?,42-,43+/m0/s1
• InChIKey: QDTSXTZCHWJEAD-ZLLPLQJFSA-M
• XLogP: 4.32
• TPSA: 214.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.01
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 142351920) is 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NC(Cc1cc(O)cc(F)c1)C(=O)N1CCCC(C(=O)[O-])N1)C(C)C)[C@H](O)[C@@H](C)C/C=C/C=C/CC/C(C)=C/C=C/C(=O)Oc1ccccc1.

What is the InChIKey of 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is QDTSXTZCHWJEAD-ZLLPLQJFSA-M. The full InChI is InChI=1S/C47H61FN4O10/c1-30(2)42(45(58)49-40(28-34-26-35(48)29-36(54)27-34)46(59)52-25-15-21-39(51-52)47(60)61)50-44(57)38(24-23-33(5)53)43(56)32(4)18-11-8-6-7-10-16-31(3)17-14-22-41(55)62-37-19-12-9-13-20-37/h6-9,11-14,17,19-20,22,26-27,29-30,32,38-40,42-43,51,54,56H,10,15-16,18,21,23-25,28H2,1-5H3,(H,49,58)(H,50,57)(H,60,61)/p-1/b7-6+,11-8+,22-14+,31-17+/t32-,38+,39?,40?,42-,43+/m0/s1.

What are the key properties of 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 860.01 g/mol, XLogP of 4.32, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 142351920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).