2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C28H35N5O6 — CID 18482627

IUPAC2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H35N5O6/c29-20(13-14-24(30)34)27(37)33-15-7-12-23(33)26(36)31-21(16-18-8-3-1-4-9-18)25(35)32-22(28(38)39)17-19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17,29H2,(H2,30,34)(H,31,36)(H,32,35)(H,38,39)
InChIKeyXJOPWWXCULCYBA-UHFFFAOYSA-N
MW537.62 g/mol
LogP0.11
Rot. Bonds13

About 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18482627) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID18482627
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Name2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CCC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H35N5O6/c29-20(13-14-24(30)34)27(37)33-15-7-12-23(33)26(36)31-21(16-18-8-3-1-4-9-18)25(35)32-22(28(38)39)17-19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17,29H2,(H2,30,34)(H,31,36)(H,32,35)(H,38,39)
InChIKeyXJOPWWXCULCYBA-UHFFFAOYSA-N
XLogP0.11
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482616
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 175806879
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18482614
(3S)-3-amino-4-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid;hydrochloride
CID 131698155
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18482237
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308119
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657923
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252351
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18742962
4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698409
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 18482627) is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is NC(=O)CCC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is XJOPWWXCULCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c29-20(13-14-24(30)34)27(37)33-15-7-12-23(33)26(36)31-21(16-18-8-3-1-4-9-18)25(35)32-22(28(38)39)17-19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17,29H2,(H2,30,34)(H,31,36)(H,32,35)(H,38,39).
What are the key properties of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 537.62 g/mol, XLogP of 0.11, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18482627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).