1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea

C19H25N3O3 — CID 59100738

IUPAC1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea
SMILESCC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C19H25N3O3/c1-12-8-13(2)10-17(9-12)22-19(25)21-16(5-4-14(3)23)11-15-6-7-20-18(15)24/h4-5,8-10,15-16H,6-7,11H2,1-3H3,(H,20,24)(H2,21,22,25)/b5-4+/t15-,16+/m0/s1
InChIKeyQCJWAPDYLQKCIF-CGFBPQRUSA-N
MW343.43 g/mol
LogP2.46
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea

1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea (PubChem CID 59100738) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea
PubChem CID59100738
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea
SMILESCC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C19H25N3O3/c1-12-8-13(2)10-17(9-12)22-19(25)21-16(5-4-14(3)23)11-15-6-7-20-18(15)24/h4-5,8-10,15-16H,6-7,11H2,1-3H3,(H,20,24)(H2,21,22,25)/b5-4+/t15-,16+/m0/s1
InChIKeyQCJWAPDYLQKCIF-CGFBPQRUSA-N
XLogP2.46
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
(2S)-2-[(3,5-dimethylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61191039
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (4S)-4-(naphthalene-2-carbonylamino)-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91115141
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085
ethyl (E,4S)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476907
[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid
CID 166744904
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-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595618

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea (CID 59100738) is 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea is CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea?
The InChIKey is QCJWAPDYLQKCIF-CGFBPQRUSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12-8-13(2)10-17(9-12)22-19(25)21-16(5-4-14(3)23)11-15-6-7-20-18(15)24/h4-5,8-10,15-16H,6-7,11H2,1-3H3,(H,20,24)(H2,21,22,25)/b5-4+/t15-,16+/m0/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea?
1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea is sourced from PubChem (CID 59100738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).