methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate

C31H42N2O6 — CID 163186056

IUPACmethyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@@H](OC)[C@@H](C)[C@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+/t24-,25-,27-,31+/m0/s1
InChIKeyXHTUDGVBJDVOEZ-MPNDLZLSSA-N
MW538.69 g/mol
LogP4.37
Rot. Bonds16

About methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate

methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate (PubChem CID 163186056) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate
PubChem CID163186056
Molecular FormulaC31H42N2O6
Molecular Weight538.69 g/mol
Exact Mass538.30
IUPAC Namemethyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@@H](OC)[C@@H](C)[C@H](/C=C/c1ccccc1)OC
InChIInChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+/t24-,25-,27-,31+/m0/s1
InChIKeyXHTUDGVBJDVOEZ-MPNDLZLSSA-N
XLogP4.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[6-[[(6R,7R,8S,9R)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoylamino]acetate
CID 163083579
2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetic acid
CID 88976139
methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]-(2-trimethylsilylethoxycarbonyl)amino]hexa-2,5-dienoyl]amino]acetate
CID 24886408
(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoic acid
CID 11256882
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(2Z,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienoic acid
CID 22000934
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
[(1E,3S,4R,5R)-3,5-dimethoxy-4,6-dimethylhepta-1,6-dienyl]benzene
CID 101250829
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
(2E,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
CID 70268630
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate (CID 163186056) is methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate is COC(=O)CNC(=O)/C=C\C/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@@H](OC)[C@@H](C)[C@H](/C=C/c1ccccc1)OC.
What is the InChIKey of methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate?
The InChIKey is XHTUDGVBJDVOEZ-MPNDLZLSSA-N. The full InChI is InChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+/t24-,25-,27-,31+/m0/s1.
What are the key properties of methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate?
methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate has a molecular weight of 538.69 g/mol, XLogP of 4.37, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2Z,5Z)-6-[[(2E,4E,6S,7R,8S,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate is sourced from PubChem (CID 163186056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).