[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

C27H33N3O4 — CID 34668566

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(CN(C(=O)COC(=O)/C(C#N)=C/c2cc(C)n(CC(C)C)c2C)C2CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-18(2)15-29-19(3)12-22(20(29)4)13-23(14-28)27(32)34-17-26(31)30(24-8-9-24)16-21-6-10-25(33-5)11-7-21/h6-7,10-13,18,24H,8-9,15-17H2,1-5H3/b23-13+
InChIKeyMTDMKVSGIXZLKL-YDZHTSKRSA-N
MW463.58 g/mol
LogP4.41
Rot. Bonds10

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 34668566) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
PubChem CID34668566
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(CN(C(=O)COC(=O)/C(C#N)=C/c2cc(C)n(CC(C)C)c2C)C2CC2)cc1
InChIInChI=1S/C27H33N3O4/c1-18(2)15-29-19(3)12-22(20(29)4)13-23(14-28)27(32)34-17-26(31)30(24-8-9-24)16-21-6-10-25(33-5)11-7-21/h6-7,10-13,18,24H,8-9,15-17H2,1-5H3/b23-13+
InChIKeyMTDMKVSGIXZLKL-YDZHTSKRSA-N
XLogP4.41
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538803
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303
4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
CID 55557624
phenacyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7543171
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915420
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16619837
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 2535383
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 42903833
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915265
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915398
(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16556649
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 2417113

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (CID 34668566) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is COc1ccc(CN(C(=O)COC(=O)/C(C#N)=C/c2cc(C)n(CC(C)C)c2C)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is MTDMKVSGIXZLKL-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18(2)15-29-19(3)12-22(20(29)4)13-23(14-28)27(32)34-17-26(31)30(24-8-9-24)16-21-6-10-25(33-5)11-7-21/h6-7,10-13,18,24H,8-9,15-17H2,1-5H3/b23-13+.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 463.58 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 34668566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).