ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate

C23H27N3O4 — CID 142102634

IUPACethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(CC1CCCNC1=O)NC(=O)c1cc2ccccc2cc1N
InChIInChI=1S/C23H27N3O4/c1-2-30-21(27)10-9-18(12-17-8-5-11-25-22(17)28)26-23(29)19-13-15-6-3-4-7-16(15)14-20(19)24/h3-4,6-7,9-10,13-14,17-18H,2,5,8,11-12,24H2,1H3,(H,25,28)(H,26,29)/b10-9+
InChIKeyHUVFMZOLFRWCBZ-MDZDMXLPSA-N
MW409.49 g/mol
LogP2.56
Rot. Bonds7

About ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate

ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate (PubChem CID 142102634) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
PubChem CID142102634
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(CC1CCCNC1=O)NC(=O)c1cc2ccccc2cc1N
InChIInChI=1S/C23H27N3O4/c1-2-30-21(27)10-9-18(12-17-8-5-11-25-22(17)28)26-23(29)19-13-15-6-3-4-7-16(15)14-20(19)24/h3-4,6-7,9-10,13-14,17-18H,2,5,8,11-12,24H2,1H3,(H,25,28)(H,26,29)/b10-9+
InChIKeyHUVFMZOLFRWCBZ-MDZDMXLPSA-N
XLogP2.56
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91115141
ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476907
ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595618
ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155531554
ethyl (E)-4-[(5-methoxy-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102646
ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476908
ethyl (E)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595646
ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595643
ethyl (E)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102628
ethyl (E)-4-[[(2S)-4-methyl-2-[[(2S)-2-[(3-methylthiophene-2-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155470302
ethyl (E)-4-[[2-(3-methoxyphenoxy)acetyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595623
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate (CID 142102634) is ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate is CCOC(=O)/C=C/C(CC1CCCNC1=O)NC(=O)c1cc2ccccc2cc1N.
What is the InChIKey of ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate?
The InChIKey is HUVFMZOLFRWCBZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-30-21(27)10-9-18(12-17-8-5-11-25-22(17)28)26-23(29)19-13-15-6-3-4-7-16(15)14-20(19)24/h3-4,6-7,9-10,13-14,17-18H,2,5,8,11-12,24H2,1H3,(H,25,28)(H,26,29)/b10-9+.
What are the key properties of ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate?
ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate has a molecular weight of 409.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate is sourced from PubChem (CID 142102634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).