2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid

C29H38N2O6 — CID 22863512

IUPAC2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCc1ccc(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H38N2O6/c1-29(2,3)37-28(35)30-16-8-7-9-21-12-14-25(15-13-21)36-20-24-17-23(18-26(32)33)27(34)31(24)19-22-10-5-4-6-11-22/h4-6,10-15,23-24H,7-9,16-20H2,1-3H3,(H,30,35)(H,32,33)/t23-,24-/m0/s1
InChIKeyUKNYKZQHRVGZAS-ZEQRLZLVSA-N
MW510.63 g/mol
LogP4.80
Rot. Bonds12

About 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid

2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid (PubChem CID 22863512) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
PubChem CID22863512
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCCCc1ccc(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H38N2O6/c1-29(2,3)37-28(35)30-16-8-7-9-21-12-14-25(15-13-21)36-20-24-17-23(18-26(32)33)27(34)31(24)19-22-10-5-4-6-11-22/h4-6,10-15,23-24H,7-9,16-20H2,1-3H3,(H,30,35)(H,32,33)/t23-,24-/m0/s1
InChIKeyUKNYKZQHRVGZAS-ZEQRLZLVSA-N
XLogP4.80
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863419
2-[(3S,5S)-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 22863910
tert-butyl N-[4-[4-[[(2S,4R)-1-(2-naphthalen-1-ylethyl)-5-oxo-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863439
2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 57254366
3-[(3R,5S)-5-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]propanoic acid
CID 22863477
methyl 2-[(3S,5S)-5-[(4-aminophenoxy)methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 70045419
ethyl 2-[(3S,5S)-5-[[4-(4-aminobutyl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 70043824
methyl 2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863664
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
2-[(3S,5S)-5-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 22863519
2-[(3S,5S)-5-[[4-(1-carbamimidoylpiperidin-4-yl)phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
CID 70046077
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid (CID 22863512) is 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid is CC(C)(C)OC(=O)NCCCCc1ccc(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
The InChIKey is UKNYKZQHRVGZAS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-29(2,3)37-28(35)30-16-8-7-9-21-12-14-25(15-13-21)36-20-24-17-23(18-26(32)33)27(34)31(24)19-22-10-5-4-6-11-22/h4-6,10-15,23-24H,7-9,16-20H2,1-3H3,(H,30,35)(H,32,33)/t23-,24-/m0/s1.
What are the key properties of 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid has a molecular weight of 510.63 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-1-benzyl-5-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 22863512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).