ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate

C37H53N3O6 — CID 153274999

IUPACethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\NC(=O)OCCCCCCCCCCCCCC)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCC)C(=O)N3)cc2)cc1
InChIInChI=1S/C37H53N3O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-24-45-37(43)40-35(38)30-18-16-28(17-19-30)29-20-22-33(23-21-29)46-27-32-25-31(36(42)39-32)26-34(41)44-4-2/h16-23,31-32H,3-15,24-27H2,1-2H3,(H,39,42)(H2,38,40,43)/t31-,32-/m0/s1
InChIKeyFRQDILZKYHBHGG-ACHIHNKUSA-N
MW635.85 g/mol
LogP7.94
Rot. Bonds21

About ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate

ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate (PubChem CID 153274999) has the molecular formula C37H53N3O6 and a molecular weight of 635.85 g/mol. Its IUPAC name is ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
PubChem CID153274999
Molecular FormulaC37H53N3O6
Molecular Weight635.85 g/mol
Exact Mass635.39
IUPAC Nameethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILES[H]/N=C(\NC(=O)OCCCCCCCCCCCCCC)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCC)C(=O)N3)cc2)cc1
InChIInChI=1S/C37H53N3O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-24-45-37(43)40-35(38)30-18-16-28(17-19-30)29-20-22-33(23-21-29)46-27-32-25-31(36(42)39-32)26-34(41)44-4-2/h16-23,31-32H,3-15,24-27H2,1-2H3,(H,39,42)(H2,38,40,43)/t31-,32-/m0/s1
InChIKeyFRQDILZKYHBHGG-ACHIHNKUSA-N
XLogP7.94
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate
CID 152773240
methyl 2-[5-[[4-[5-(N-methoxycarbonylcarbamimidoyl)-2-pyridinyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 173249972
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
CID 140533079
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
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
tert-butyl 2-[(3S,5S)-5-[[4-(2-carbamimidoylpyrimidin-5-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856414
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate (CID 153274999) is ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate is [H]/N=C(\NC(=O)OCCCCCCCCCCCCCC)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)OCC)C(=O)N3)cc2)cc1.
What is the InChIKey of ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
The InChIKey is FRQDILZKYHBHGG-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H53N3O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-24-45-37(43)40-35(38)30-18-16-28(17-19-30)29-20-22-33(23-21-29)46-27-32-25-31(36(42)39-32)26-34(41)44-4-2/h16-23,31-32H,3-15,24-27H2,1-2H3,(H,39,42)(H2,38,40,43)/t31-,32-/m0/s1.
What are the key properties of ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate?
ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate has a molecular weight of 635.85 g/mol, XLogP of 7.94, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5S)-2-oxo-5-[[4-[4-(N-tetradecoxycarbonylcarbamimidoyl)phenyl]phenoxy]methyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 153274999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).