11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate

C34H52N2O6 — CID 132991228

IUPAC11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CCc1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C34H52N2O6/c1-25(2)24-30(36-31(37)21-18-28-16-19-29(20-17-28)42-34(40)27(5)6)32(38)35-22-14-12-10-8-7-9-11-13-15-23-41-33(39)26(3)4/h16-17,19-20,25,30H,3,5,7-15,18,21-24H2,1-2,4,6H3,(H,35,38)(H,36,37)/t30-/m0/s1
InChIKeyMIFSCCFTLNCOMF-PMERELPUSA-N
MW584.80 g/mol
LogP6.38
Rot. Bonds22

About 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate

11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate (PubChem CID 132991228) has the molecular formula C34H52N2O6 and a molecular weight of 584.80 g/mol. Its IUPAC name is 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate
PubChem CID132991228
Molecular FormulaC34H52N2O6
Molecular Weight584.80 g/mol
Exact Mass584.38
IUPAC Name11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CCc1ccc(OC(=O)C(=C)C)cc1
InChIInChI=1S/C34H52N2O6/c1-25(2)24-30(36-31(37)21-18-28-16-19-29(20-17-28)42-34(40)27(5)6)32(38)35-22-14-12-10-8-7-9-11-13-15-23-41-33(39)26(3)4/h16-17,19-20,25,30H,3,5,7-15,18,21-24H2,1-2,4,6H3,(H,35,38)(H,36,37)/t30-/m0/s1
InChIKeyMIFSCCFTLNCOMF-PMERELPUSA-N
XLogP6.38
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate
CID 118331489
3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331503
3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163691832
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247
6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 121308049
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate?
The IUPAC name of 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate (CID 132991228) is 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate.
What is the SMILES notation for 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate?
The canonical SMILES for 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCNC(=O)[C@H](CC(C)C)NC(=O)CCc1ccc(OC(=O)C(=C)C)cc1.
What is the InChIKey of 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate?
The InChIKey is MIFSCCFTLNCOMF-PMERELPUSA-N. The full InChI is InChI=1S/C34H52N2O6/c1-25(2)24-30(36-31(37)21-18-28-16-19-29(20-17-28)42-34(40)27(5)6)32(38)35-22-14-12-10-8-7-9-11-13-15-23-41-33(39)26(3)4/h16-17,19-20,25,30H,3,5,7-15,18,21-24H2,1-2,4,6H3,(H,35,38)(H,36,37)/t30-/m0/s1.
What are the key properties of 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate?
11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate has a molecular weight of 584.80 g/mol, XLogP of 6.38, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 132991228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).