benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate

C40H48N2O6 — CID 70122807

IUPACbenzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)CC1(C(=O)N[C@H](CC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)Cc2ccc(-c3ccccc3)cc2)CCCC1
InChIInChI=1S/C40H48N2O6/c1-2-3-25-47-37(44)28-40(22-10-11-23-40)39(46)41-34(26-30-18-20-33(21-19-30)32-15-8-5-9-16-32)27-36(43)42-24-12-17-35(42)38(45)48-29-31-13-6-4-7-14-31/h4-9,13-16,18-21,34-35H,2-3,10-12,17,22-29H2,1H3,(H,41,46)/t34-,35-/m0/s1
InChIKeyLVOXYFKDHXYALW-PXLJZGITSA-N
MW652.83 g/mol
LogP6.80
Rot. Bonds15

About benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate (PubChem CID 70122807) has the molecular formula C40H48N2O6 and a molecular weight of 652.83 g/mol. Its IUPAC name is benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate
PubChem CID70122807
Molecular FormulaC40H48N2O6
Molecular Weight652.83 g/mol
Exact Mass652.35
IUPAC Namebenzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)CC1(C(=O)N[C@H](CC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)Cc2ccc(-c3ccccc3)cc2)CCCC1
InChIInChI=1S/C40H48N2O6/c1-2-3-25-47-37(44)28-40(22-10-11-23-40)39(46)41-34(26-30-18-20-33(21-19-30)32-15-8-5-9-16-32)27-36(43)42-24-12-17-35(42)38(45)48-29-31-13-6-4-7-14-31/h4-9,13-16,18-21,34-35H,2-3,10-12,17,22-29H2,1H3,(H,41,46)/t34-,35-/m0/s1
InChIKeyLVOXYFKDHXYALW-PXLJZGITSA-N
XLogP6.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 70550239
benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate
CID 91337893
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
methyl (2S)-1-[[(3S)-1-oxo-1-(phenylmethoxyamino)heptan-3-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139990562
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate (CID 70122807) is benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate is CCCCOC(=O)CC1(C(=O)N[C@H](CC(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)Cc2ccc(-c3ccccc3)cc2)CCCC1.
What is the InChIKey of benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LVOXYFKDHXYALW-PXLJZGITSA-N. The full InChI is InChI=1S/C40H48N2O6/c1-2-3-25-47-37(44)28-40(22-10-11-23-40)39(46)41-34(26-30-18-20-33(21-19-30)32-15-8-5-9-16-32)27-36(43)42-24-12-17-35(42)38(45)48-29-31-13-6-4-7-14-31/h4-9,13-16,18-21,34-35H,2-3,10-12,17,22-29H2,1H3,(H,41,46)/t34-,35-/m0/s1.
What are the key properties of benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 652.83 g/mol, XLogP of 6.80, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70122807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).