[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate

C31H40F4N2O9 — CID 91049740

IUPAC[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate
SMILESCCC(C)C=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O
InChIInChI=1S/C31H40F4N2O9/c1-7-16(2)11-12-24(44-17(3)38)27(45-18(4)39)28(46-19(5)40)29(43-6)30(41)36-23-10-8-9-13-37(31(23)42)15-20-25(34)21(32)14-22(33)26(20)35/h11-12,14,16,23-24,27-29H,7-10,13,15H2,1-6H3,(H,36,41)/t16?,23-,24+,27-,28+,29+/m0/s1
InChIKeyQZFMUUIPTWSLFP-CYZAPZEHSA-N
MW660.66 g/mol
LogP3.65
Rot. Bonds14

About [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate

[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate (PubChem CID 91049740) has the molecular formula C31H40F4N2O9 and a molecular weight of 660.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate
PubChem CID91049740
Molecular FormulaC31H40F4N2O9
Molecular Weight660.66 g/mol
Exact Mass660.27
IUPAC Name[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate
SMILESCCC(C)C=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O
InChIInChI=1S/C31H40F4N2O9/c1-7-16(2)11-12-24(44-17(3)38)27(45-18(4)39)28(46-19(5)40)29(43-6)30(41)36-23-10-8-9-13-37(31(23)42)15-20-25(34)21(32)14-22(33)26(20)35/h11-12,14,16,23-24,27-29H,7-10,13,15H2,1-6H3,(H,36,41)/t16?,23-,24+,27-,28+,29+/m0/s1
InChIKeyQZFMUUIPTWSLFP-CYZAPZEHSA-N
XLogP3.65
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.66
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate (CID 91049740) is [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate is CCC(C)C=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate?
The InChIKey is QZFMUUIPTWSLFP-CYZAPZEHSA-N. The full InChI is InChI=1S/C31H40F4N2O9/c1-7-16(2)11-12-24(44-17(3)38)27(45-18(4)39)28(46-19(5)40)29(43-6)30(41)36-23-10-8-9-13-37(31(23)42)15-20-25(34)21(32)14-22(33)26(20)35/h11-12,14,16,23-24,27-29H,7-10,13,15H2,1-6H3,(H,36,41)/t16?,23-,24+,27-,28+,29+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate?
[(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate has a molecular weight of 660.66 g/mol, XLogP of 3.65, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate is sourced from PubChem (CID 91049740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).