[(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

C31H44FN3O7 — CID 170270003

IUPAC[(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\C[C@H](C/C=C(\C)F)OC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C31H44FN3O7/c1-20(19-21(2)24-16-17-25(40-7)29(38)42-24)11-8-9-13-26(36)35-27(31(4,5)6)28(37)34-18-10-12-23(41-30(33)39)15-14-22(3)32/h8-11,13-14,17-19,21,23-24,27H,12,15-16H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9-,18-10-,20-19+,22-14+/t21-,23+,24-,27?/m0/s1
InChIKeyRCQLDAYIPVFUST-ARGOVPAASA-N
MW589.71 g/mol
LogP4.81
Rot. Bonds14

About [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

[(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate (PubChem CID 170270003) has the molecular formula C31H44FN3O7 and a molecular weight of 589.71 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate.

Molecular Properties

Compound Name[(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID170270003
Molecular FormulaC31H44FN3O7
Molecular Weight589.71 g/mol
Exact Mass589.32
IUPAC Name[(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\C[C@H](C/C=C(\C)F)OC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C31H44FN3O7/c1-20(19-21(2)24-16-17-25(40-7)29(38)42-24)11-8-9-13-26(36)35-27(31(4,5)6)28(37)34-18-10-12-23(41-30(33)39)15-14-22(3)32/h8-11,13-14,17-19,21,23-24,27H,12,15-16H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9-,18-10-,20-19+,22-14+/t21-,23+,24-,27?/m0/s1
InChIKeyRCQLDAYIPVFUST-ARGOVPAASA-N
XLogP4.81
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The IUPAC name of [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate (CID 170270003) is [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate.
What is the SMILES notation for [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The canonical SMILES for [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\C[C@H](C/C=C(\C)F)OC(N)=O)C(C)(C)C)OC1=O.
What is the InChIKey of [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The InChIKey is RCQLDAYIPVFUST-ARGOVPAASA-N. The full InChI is InChI=1S/C31H44FN3O7/c1-20(19-21(2)24-16-17-25(40-7)29(38)42-24)11-8-9-13-26(36)35-27(31(4,5)6)28(37)34-18-10-12-23(41-30(33)39)15-14-22(3)32/h8-11,13-14,17-19,21,23-24,27H,12,15-16H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9-,18-10-,20-19+,22-14+/t21-,23+,24-,27?/m0/s1.
What are the key properties of [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
[(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate has a molecular weight of 589.71 g/mol, XLogP of 4.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,4R,6E)-7-fluoro-1-[[2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate is sourced from PubChem (CID 170270003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).