methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C28H34N4O4 — CID 57266199

IUPACmethyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C=CCNC(=O)C[C@@H]2C[C@@H](CC(=O)OC)C(=O)N2CCCc2ccccc2)cc1
InChIInChI=1S/C28H34N4O4/c1-36-26(34)18-23-17-24(32(28(23)35)16-6-10-20-7-3-2-4-8-20)19-25(33)31-15-5-9-21-11-13-22(14-12-21)27(29)30/h2-5,7-9,11-14,23-24H,6,10,15-19H2,1H3,(H3,29,30)(H,31,33)/t23-,24-/m0/s1
InChIKeyXDTYANUXYLLBNC-ZEQRLZLVSA-N
MW490.60 g/mol
LogP2.90
Rot. Bonds12

About methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 57266199) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
PubChem CID57266199
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Namemethyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C=CCNC(=O)C[C@@H]2C[C@@H](CC(=O)OC)C(=O)N2CCCc2ccccc2)cc1
InChIInChI=1S/C28H34N4O4/c1-36-26(34)18-23-17-24(32(28(23)35)16-6-10-20-7-3-2-4-8-20)19-25(33)31-15-5-9-21-11-13-22(14-12-21)27(29)30/h2-5,7-9,11-14,23-24H,6,10,15-19H2,1H3,(H3,29,30)(H,31,33)/t23-,24-/m0/s1
InChIKeyXDTYANUXYLLBNC-ZEQRLZLVSA-N
XLogP2.90
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863959
methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863652
methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863587
methyl 2-[(3S,5S)-5-[[4-[(4-carbamimidoylbenzoyl)amino]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863682
methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863596
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)cyclohexyl]oxymethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863979
methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22856557
methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22856569
methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863644
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863722
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfanylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863848
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate
CID 22863850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 57266199) is methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(C=CCNC(=O)C[C@@H]2C[C@@H](CC(=O)OC)C(=O)N2CCCc2ccccc2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
The InChIKey is XDTYANUXYLLBNC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-36-26(34)18-23-17-24(32(28(23)35)16-6-10-20-7-3-2-4-8-20)19-25(33)31-15-5-9-21-11-13-22(14-12-21)27(29)30/h2-5,7-9,11-14,23-24H,6,10,15-19H2,1H3,(H3,29,30)(H,31,33)/t23-,24-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[2-[3-(4-carbamimidoylphenyl)prop-2-enylamino]-2-oxoethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 57266199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).