methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate

C30H38N2O10 — CID 15957875

IUPACmethyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
SMILESCOC(=O)C(CCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H38N2O10/c1-36-22-15-19(16-23(37-2)28(22)40-5)10-12-26(33)31-14-8-9-21(30(35)42-7)32-27(34)13-11-20-17-24(38-3)29(41-6)25(18-20)39-4/h10-13,15-18,21H,8-9,14H2,1-7H3,(H,31,33)(H,32,34)/b12-10+,13-11+
InChIKeyJCCLXGSHYGOPBY-DCIPZJNNSA-N
MW586.64 g/mol
LogP3.02
Rot. Bonds16

About methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate

methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate (PubChem CID 15957875) has the molecular formula C30H38N2O10 and a molecular weight of 586.64 g/mol. Its IUPAC name is methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
PubChem CID15957875
Molecular FormulaC30H38N2O10
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Namemethyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
SMILESCOC(=O)C(CCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C30H38N2O10/c1-36-22-15-19(16-23(37-2)28(22)40-5)10-12-26(33)31-14-8-9-21(30(35)42-7)32-27(34)13-11-20-17-24(38-3)29(41-6)25(18-20)39-4/h10-13,15-18,21H,8-9,14H2,1-7H3,(H,31,33)(H,32,34)/b12-10+,13-11+
InChIKeyJCCLXGSHYGOPBY-DCIPZJNNSA-N
XLogP3.02
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2,6-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]hexanoate
CID 20691749
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 5470540
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 121132169
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
methanesulfonate;triphenyl-[10-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]decyl]phosphanium
CID 139388728
methanesulfonate;triphenyl-[8-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]octyl]phosphanium
CID 139388717

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate?
The IUPAC name of methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate (CID 15957875) is methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate.
What is the SMILES notation for methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate?
The canonical SMILES for methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate is COC(=O)C(CCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate?
The InChIKey is JCCLXGSHYGOPBY-DCIPZJNNSA-N. The full InChI is InChI=1S/C30H38N2O10/c1-36-22-15-19(16-23(37-2)28(22)40-5)10-12-26(33)31-14-8-9-21(30(35)42-7)32-27(34)13-11-20-17-24(38-3)29(41-6)25(18-20)39-4/h10-13,15-18,21H,8-9,14H2,1-7H3,(H,31,33)(H,32,34)/b12-10+,13-11+.
What are the key properties of methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate?
methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate has a molecular weight of 586.64 g/mol, XLogP of 3.02, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 15957875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).