3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid

C30H38N4O5 — CID 123707769

IUPAC3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
SMILESCc1ccc(CC(N)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C30H38N4O5/c1-20-11-13-22(14-12-20)18-24(31)29(38)34-16-6-10-26(34)30(39)33-15-5-9-25(33)28(37)32-23(19-27(35)36)17-21-7-3-2-4-8-21/h2-4,7-8,11-14,23-26H,5-6,9-10,15-19,31H2,1H3,(H,32,37)(H,35,36)
InChIKeyPMVZSVDYJQHXML-UHFFFAOYSA-N
MW534.66 g/mol
LogP2.05
Rot. Bonds10

About 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid

3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 123707769) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID123707769
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Name3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
SMILESCc1ccc(CC(N)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C30H38N4O5/c1-20-11-13-22(14-12-20)18-24(31)29(38)34-16-6-10-26(34)30(39)33-15-5-9-25(33)28(37)32-23(19-27(35)36)17-21-7-3-2-4-8-21/h2-4,7-8,11-14,23-26H,5-6,9-10,15-19,31H2,1H3,(H,32,37)(H,35,36)
InChIKeyPMVZSVDYJQHXML-UHFFFAOYSA-N
XLogP2.05
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
CID 53391371
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
1-[1-(2-amino-4-ethenylhepta-4,6-dienoyl)pyrrolidine-2-carbonyl]-N-(4-hydroxy-1-phenylpentan-2-yl)pyrrolidine-2-carboxamide
CID 123257620
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
1-(2-amino-3-phenylpropanoyl)-N-[3-hydroxy-1-[(4-hydroxy-1-phenylbutan-2-yl)amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 129199472
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 122398029
3-[[1-[1-[2-amino-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;1-[1-[2-[(3-amino-4-phenylbutanoyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;1-[3-(4-fluorophenyl)-2-[[4-phenyl-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;3-(4-fluorophenyl)-2-[[4-phenyl-3-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 159044830

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid (CID 123707769) is 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid is Cc1ccc(CC(N)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is PMVZSVDYJQHXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-20-11-13-22(14-12-20)18-24(31)29(38)34-16-6-10-26(34)30(39)33-15-5-9-25(33)28(37)32-23(19-27(35)36)17-21-7-3-2-4-8-21/h2-4,7-8,11-14,23-26H,5-6,9-10,15-19,31H2,1H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid?
3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 534.66 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 123707769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).