(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C20H27N5O6 — CID 175742280

IUPAC(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C20H27N5O6/c21-13(10-16(22)26)18(28)23-11-17(27)24-14(9-12-5-2-1-3-6-12)19(29)25-8-4-7-15(25)20(30)31/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,26)(H,23,28)(H,24,27)(H,30,31)/t13-,14-,15+/m0/s1
InChIKeyNFHMIRMXEIUXAY-SOUVJXGZSA-N
MW433.47 g/mol
LogP-1.89
Rot. Bonds10

About (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175742280) has the molecular formula C20H27N5O6 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175742280
Molecular FormulaC20H27N5O6
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C20H27N5O6/c21-13(10-16(22)26)18(28)23-11-17(27)24-14(9-12-5-2-1-3-6-12)19(29)25-8-4-7-15(25)20(30)31/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,26)(H,23,28)(H,24,27)(H,30,31)/t13-,14-,15+/m0/s1
InChIKeyNFHMIRMXEIUXAY-SOUVJXGZSA-N
XLogP-1.89
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742239
(2S)-1-[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 24771679
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 22658733
(2R)-1-[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 71419917
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18495699
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 11262516
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11989389
1-[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18742356
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19951080
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18265603
(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11988500
(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11388247

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 175742280) is (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is NC(=O)C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NFHMIRMXEIUXAY-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H27N5O6/c21-13(10-16(22)26)18(28)23-11-17(27)24-14(9-12-5-2-1-3-6-12)19(29)25-8-4-7-15(25)20(30)31/h1-3,5-6,13-15H,4,7-11,21H2,(H2,22,26)(H,23,28)(H,24,27)(H,30,31)/t13-,14-,15+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 433.47 g/mol, XLogP of -1.89, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175742280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).