4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C20H27N5O7 — CID 19953067

IUPAC4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H27N5O7/c21-13(8-11-3-5-12(26)6-4-11)18(29)23-10-17(28)25-7-1-2-15(25)19(30)24-14(20(31)32)9-16(22)27/h3-6,13-15,26H,1-2,7-10,21H2,(H2,22,27)(H,23,29)(H,24,30)(H,31,32)
InChIKeyPRYJDFHJPMJRMG-UHFFFAOYSA-N
MW449.46 g/mol
LogP-2.19
Rot. Bonds10

About 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 19953067) has the molecular formula C20H27N5O7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID19953067
Molecular FormulaC20H27N5O7
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Name4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H27N5O7/c21-13(8-11-3-5-12(26)6-4-11)18(29)23-10-17(28)25-7-1-2-15(25)19(30)24-14(20(31)32)9-16(22)27/h3-6,13-15,26H,1-2,7-10,21H2,(H2,22,27)(H,23,29)(H,24,30)(H,31,32)
InChIKeyPRYJDFHJPMJRMG-UHFFFAOYSA-N
XLogP-2.19
TPSA205.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 5-2.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-4-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 101002561
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 19950960
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22705517
5-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19952283
4-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 22658023
(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
(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 175724545
(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 91754573
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 71356655
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 10234991
4-amino-2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18223312
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490601

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 19953067) is 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is PRYJDFHJPMJRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O7/c21-13(8-11-3-5-12(26)6-4-11)18(29)23-10-17(28)25-7-1-2-15(25)19(30)24-14(20(31)32)9-16(22)27/h3-6,13-15,26H,1-2,7-10,21H2,(H2,22,27)(H,23,29)(H,24,30)(H,31,32).
What are the key properties of 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 449.46 g/mol, XLogP of -2.19, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19953067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).