methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate

C39H47N3O7S — CID 70082907

IUPACmethyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C2(c3ccccc3)NC(=O)C(Cc3ccccc3)N2C(C)=O)cc1)NC(=O)C1(CCCCS(C)(=O)=O)CCCC1
InChIInChI=1S/C39H47N3O7S/c1-28(43)42-34(27-29-14-6-4-7-15-29)35(44)41-39(42,31-16-8-5-9-17-31)32-20-18-30(19-21-32)26-33(36(45)49-2)40-37(46)38(22-10-11-23-38)24-12-13-25-50(3,47)48/h4-9,14-21,33-34H,10-13,22-27H2,1-3H3,(H,40,46)(H,41,44)/t33-,34?,39?/m0/s1
InChIKeyYIFKSONEMDNMIG-YOIUIYNHSA-N
MW701.89 g/mol
LogP4.45
Rot. Bonds14

About methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate

methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate (PubChem CID 70082907) has the molecular formula C39H47N3O7S and a molecular weight of 701.89 g/mol. Its IUPAC name is methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate
PubChem CID70082907
Molecular FormulaC39H47N3O7S
Molecular Weight701.89 g/mol
Exact Mass701.31
IUPAC Namemethyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C2(c3ccccc3)NC(=O)C(Cc3ccccc3)N2C(C)=O)cc1)NC(=O)C1(CCCCS(C)(=O)=O)CCCC1
InChIInChI=1S/C39H47N3O7S/c1-28(43)42-34(27-29-14-6-4-7-15-29)35(44)41-39(42,31-16-8-5-9-17-31)32-20-18-30(19-21-32)26-33(36(45)49-2)40-37(46)38(22-10-11-23-38)24-12-13-25-50(3,47)48/h4-9,14-21,33-34H,10-13,22-27H2,1-3H3,(H,40,46)(H,41,44)/t33-,34?,39?/m0/s1
InChIKeyYIFKSONEMDNMIG-YOIUIYNHSA-N
XLogP4.45
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.89
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate;methyl 3-(4-methylphenyl)-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbothioyl]amino]propanoate
CID 159777865
methyl (2S)-3-(4-aminophenyl)-2-[[1-(2-phenylethyl)cyclopentanecarbonyl]amino]propanoate
CID 174447639
methyl 2-amino-3-(4-nitrophenyl)propanoate;methyl 2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbonyl]amino]-3-(4-nitrophenyl)propanoate;1-(3-methylsulfonylpropyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 162081931
methyl (2S)-3-(4-aminophenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoate
CID 54536021
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
CID 158374720
2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(4R)-4-benzyl-5-oxo-3-(2-phenoxyacetyl)-2-phenylimidazolidin-1-yl]phenyl]propanoic acid
CID 59072570
methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 10972119
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl (2S)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 102517154
methyl (2R)-2-[[1-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 102517155
4-[(5R)-3-[4-[2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-2-carboxyethyl]phenyl]-5-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)imidazolidin-1-yl]-4-oxobutanoic acid
CID 59072613
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate (CID 70082907) is methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(C2(c3ccccc3)NC(=O)C(Cc3ccccc3)N2C(C)=O)cc1)NC(=O)C1(CCCCS(C)(=O)=O)CCCC1.
What is the InChIKey of methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate?
The InChIKey is YIFKSONEMDNMIG-YOIUIYNHSA-N. The full InChI is InChI=1S/C39H47N3O7S/c1-28(43)42-34(27-29-14-6-4-7-15-29)35(44)41-39(42,31-16-8-5-9-17-31)32-20-18-30(19-21-32)26-33(36(45)49-2)40-37(46)38(22-10-11-23-38)24-12-13-25-50(3,47)48/h4-9,14-21,33-34H,10-13,22-27H2,1-3H3,(H,40,46)(H,41,44)/t33-,34?,39?/m0/s1.
What are the key properties of methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate?
methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate has a molecular weight of 701.89 g/mol, XLogP of 4.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(1-acetyl-5-benzyl-4-oxo-2-phenylimidazolidin-2-yl)phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 70082907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).