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

C43H60FN4O10- — CID 142351917

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

1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate (PubChem CID 142351917) has the molecular formula C43H60FN4O10- and a molecular weight of 811.97 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
• PubChem CID: 142351917
• Molecular Formula: C43H60FN4O10-
• Molecular Weight: 811.97 g/mol
• Exact Mass: 811.43
• IUPAC Name: 1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
• SMILES: CCOC(=O)/C=C/C=C(\C)CC/C=C/C=C/C[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(=O)N[C@H](C(=O)NC(Cc1cc(O)cc(F)c1)C(=O)N1CCCC(C(=O)[O-])N1)C(C)C
• InChI: InChI=1S/C43H61FN4O10/c1-7-58-37(51)19-13-16-28(4)15-11-9-8-10-12-17-29(5)39(52)34(21-20-30(6)49)40(53)46-38(27(2)3)41(54)45-36(25-31-23-32(44)26-33(50)24-31)42(55)48-22-14-18-35(47-48)43(56)57/h8-10,12-13,16,19,23-24,26-27,29,34-36,38-39,47,50,52H,7,11,14-15,17-18,20-22,25H2,1-6H3,(H,45,54)(H,46,53)(H,56,57)/p-1/b9-8+,12-10+,19-13+,28-16+/t29-,34+,35?,36?,38-,39+/m0/s1
• InChIKey: KPNDCFYODRSROB-SRPBIXNJSA-M
• XLogP: 3.28
• TPSA: 214.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.97
LogP ≤ 5	3.28
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate (CID 142351917) is 1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate.

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

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

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

The InChIKey is KPNDCFYODRSROB-SRPBIXNJSA-M. The full InChI is InChI=1S/C43H61FN4O10/c1-7-58-37(51)19-13-16-28(4)15-11-9-8-10-12-17-29(5)39(52)34(21-20-30(6)49)40(53)46-38(27(2)3)41(54)45-36(25-31-23-32(44)26-33(50)24-31)42(55)48-22-14-18-35(47-48)43(56)57/h8-10,12-13,16,19,23-24,26-27,29,34-36,38-39,47,50,52H,7,11,14-15,17-18,20-22,25H2,1-6H3,(H,45,54)(H,46,53)(H,56,57)/p-1/b9-8+,12-10+,19-13+,28-16+/t29-,34+,35?,36?,38-,39+/m0/s1.

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

1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate has a molecular weight of 811.97 g/mol, XLogP of 3.28, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 142351917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).