[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate

C26H36N2O6 — CID 139472799

IUPAC[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)c1ccccc1C)=C(OC(=O)C(C)C)\C(=C/C)OC
InChIInChI=1S/C26H36N2O6/c1-10-21(32-9)23(34-25(30)15(2)3)22(27-8)24(29)28-18(6)26(31)33-19(7)17(5)20-14-12-11-13-16(20)4/h10-15,17-19H,8H2,1-7,9H3,(H,28,29)/b21-10+,23-22+/t17-,18-,19+/m0/s1
InChIKeyPWCBFIMYKHRMTH-IXSFJVRJSA-N
MW472.58 g/mol
LogP4.20
Rot. Bonds11

About [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate

[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate (PubChem CID 139472799) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate
PubChem CID139472799
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate
SMILESC=N/C(C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)c1ccccc1C)=C(OC(=O)C(C)C)\C(=C/C)OC
InChIInChI=1S/C26H36N2O6/c1-10-21(32-9)23(34-25(30)15(2)3)22(27-8)24(29)28-18(6)26(31)33-19(7)17(5)20-14-12-11-13-16(20)4/h10-15,17-19H,8H2,1-7,9H3,(H,28,29)/b21-10+,23-22+/t17-,18-,19+/m0/s1
InChIKeyPWCBFIMYKHRMTH-IXSFJVRJSA-N
XLogP4.20
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate?
The IUPAC name of [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate (CID 139472799) is [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate is C=N/C(C(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)c1ccccc1C)=C(OC(=O)C(C)C)\C(=C/C)OC.
What is the InChIKey of [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate?
The InChIKey is PWCBFIMYKHRMTH-IXSFJVRJSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-10-21(32-9)23(34-25(30)15(2)3)22(27-8)24(29)28-18(6)26(31)33-19(7)17(5)20-14-12-11-13-16(20)4/h10-15,17-19H,8H2,1-7,9H3,(H,28,29)/b21-10+,23-22+/t17-,18-,19+/m0/s1.
What are the key properties of [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate?
[(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate has a molecular weight of 472.58 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-4-methoxy-2-(methylideneamino)-1-[[(2S)-1-[(2R,3R)-3-(2-methylphenyl)butan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxohexa-2,4-dien-3-yl] 2-methylpropanoate is sourced from PubChem (CID 139472799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).