ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

C19H22N4O4 — CID 20595618

IUPACethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H22N4O4/c1-2-27-16(24)8-7-13(11-12-9-10-20-18(12)25)21-19(26)17-22-14-5-3-4-6-15(14)23-17/h3-8,12-13H,2,9-11H2,1H3,(H,20,25)(H,21,26)(H,22,23)/b8-7+
InChIKeyIXZWHJDJHLZOLI-BQYQJAHWSA-N
MW370.41 g/mol
LogP1.31
Rot. Bonds7

About ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate

ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (PubChem CID 20595618) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
PubChem CID20595618
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nameethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H22N4O4/c1-2-27-16(24)8-7-13(11-12-9-10-20-18(12)25)21-19(26)17-22-14-5-3-4-6-15(14)23-17/h3-8,12-13H,2,9-11H2,1H3,(H,20,25)(H,21,26)(H,22,23)/b8-7+
InChIKeyIXZWHJDJHLZOLI-BQYQJAHWSA-N
XLogP1.31
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-4-[(5-ethyl-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595646
ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476908
ethyl (E)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 142102628
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-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476907
ethyl (E)-4-[(3-aminonaphthalene-2-carbonyl)amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 142102634
ethyl (E)-4-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595651
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (E)-4-[(5-bromo-1-benzofuran-2-carbonyl)amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595643
(3S)-3-[(2S)-2-amino-3-(1H-benzimidazol-2-yl)-3-oxopropyl]pyrrolidin-2-one
CID 162695418
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate (CID 20595618) is ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is CCOC(=O)/C=C/C(CC1CCNC1=O)NC(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
The InChIKey is IXZWHJDJHLZOLI-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-2-27-16(24)8-7-13(11-12-9-10-20-18(12)25)21-19(26)17-22-14-5-3-4-6-15(14)23-17/h3-8,12-13H,2,9-11H2,1H3,(H,20,25)(H,21,26)(H,22,23)/b8-7+.
What are the key properties of ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate?
ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate has a molecular weight of 370.41 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate is sourced from PubChem (CID 20595618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).