methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate

C30H33N3O4 — CID 139800613

IUPACmethyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@](C)(C(=O)OC)C(=O)N3CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H33N3O4/c1-30(29(35)36-2)19-25(33(28(30)34)18-6-9-21-7-4-3-5-8-21)20-37-26-16-14-23(15-17-26)22-10-12-24(13-11-22)27(31)32/h3-5,7-8,10-17,25H,6,9,18-20H2,1-2H3,(H3,31,32)/t25-,30-/m0/s1
InChIKeyKQVXBQGGUGTWDI-QCDSWUKFSA-N
MW499.61 g/mol
LogP4.43
Rot. Bonds10

About methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate

methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate (PubChem CID 139800613) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
PubChem CID139800613
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namemethyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@](C)(C(=O)OC)C(=O)N3CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H33N3O4/c1-30(29(35)36-2)19-25(33(28(30)34)18-6-9-21-7-4-3-5-8-21)20-37-26-16-14-23(15-17-26)22-10-12-24(13-11-22)27(31)32/h3-5,7-8,10-17,25H,6,9,18-20H2,1-2H3,(H3,31,32)/t25-,30-/m0/s1
InChIKeyKQVXBQGGUGTWDI-QCDSWUKFSA-N
XLogP4.43
TPSA105.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,5S)-3-butyl-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 22863893
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2-hydroxyacetate
CID 70045261
2-[(3S,5S)-5-[[4-(4-carbamoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57246711
2-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]oxyacetic acid
CID 57016508
6-[(3R,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]hexanoic acid
CID 57167448
methyl (3S,5S)-5-[4-(4-carbamimidoylphenyl)phenyl]sulfonyl-3,4-dimethyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139800754
methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139800660
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-[[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
methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-1-[3-(4-methylsulfonylphenyl)propyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863849
methyl 2-[(3S,5S)-5-[[2-acetamido-4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863644

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate (CID 139800613) is methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate is [H]/N=C(\N)c1ccc(-c2ccc(OC[C@@H]3C[C@](C)(C(=O)OC)C(=O)N3CCCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?
The InChIKey is KQVXBQGGUGTWDI-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-30(29(35)36-2)19-25(33(28(30)34)18-6-9-21-7-4-3-5-8-21)20-37-26-16-14-23(15-17-26)22-10-12-24(13-11-22)27(31)32/h3-5,7-8,10-17,25H,6,9,18-20H2,1-2H3,(H3,31,32)/t25-,30-/m0/s1.
What are the key properties of methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?
methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 139800613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).