[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

C34H37N3O8 — CID 57189217

IUPAC[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NC(=O)OCc4ccccc4)cc3)cc2)NC1=O
InChIInChI=1S/C34H37N3O8/c1-34(2,3)32(40)45-21-44-29(38)18-26-17-27(36-31(26)39)20-42-28-15-13-24(14-16-28)23-9-11-25(12-10-23)30(35)37-33(41)43-19-22-7-5-4-6-8-22/h4-16,26-27H,17-21H2,1-3H3,(H,36,39)(H2,35,37,41)/t26-,27-/m0/s1
InChIKeyVZQGAGMKYVSELS-SVBPBHIXSA-N
MW615.68 g/mol
LogP4.76
Rot. Bonds11

About [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 57189217) has the molecular formula C34H37N3O8 and a molecular weight of 615.68 g/mol. Its IUPAC name is [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID57189217
Molecular FormulaC34H37N3O8
Molecular Weight615.68 g/mol
Exact Mass615.26
IUPAC Name[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NC(=O)OCc4ccccc4)cc3)cc2)NC1=O
InChIInChI=1S/C34H37N3O8/c1-34(2,3)32(40)45-21-44-29(38)18-26-17-27(36-31(26)39)20-42-28-15-13-24(14-16-28)23-9-11-25(12-10-23)30(35)37-33(41)43-19-22-7-5-4-6-8-22/h4-16,26-27H,17-21H2,1-3H3,(H,36,39)(H2,35,37,41)/t26-,27-/m0/s1
InChIKeyVZQGAGMKYVSELS-SVBPBHIXSA-N
XLogP4.76
TPSA155.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
methyl 2-[(3S,5S)-2-oxo-5-[[4-[5-(N'-phenylmethoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 56992024
cyclohexyl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57060953
propan-2-yl 2-[(3S,5S)-5-[[4-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57031882
tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 152773240
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
cyclohexylmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57104907
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856414
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998
4-[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]butanoic acid
CID 23371400
ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 70150041
benzyl (NZ)-N-[amino-[4-[3-[1-[3-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]phenoxy]propyl]piperidin-4-yl]propoxy]phenyl]methylidene]carbamate
CID 59263066

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 57189217) is [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)C[C@@H]1C[C@@H](COc2ccc(-c3ccc(C(N)=NC(=O)OCc4ccccc4)cc3)cc2)NC1=O.
What is the InChIKey of [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is VZQGAGMKYVSELS-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H37N3O8/c1-34(2,3)32(40)45-21-44-29(38)18-26-17-27(36-31(26)39)20-42-28-15-13-24(14-16-28)23-9-11-25(12-10-23)30(35)37-33(41)43-19-22-7-5-4-6-8-22/h4-16,26-27H,17-21H2,1-3H3,(H,36,39)(H2,35,37,41)/t26-,27-/m0/s1.
What are the key properties of [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 615.68 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-2-oxo-5-[[4-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 57189217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).