(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C20H30N4O5 — CID 145458710

IUPAC(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C20H30N4O5/c21-10-2-1-4-16(19(27)24-11-3-5-17(24)20(28)29)23-18(26)15(22)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17+/m0/s1
InChIKeyKGSDLCMCDFETHU-YESZJQIVSA-N
MW406.48 g/mol
LogP-0.05
Rot. Bonds10

About (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145458710) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID145458710
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C20H30N4O5/c21-10-2-1-4-16(19(27)24-11-3-5-17(24)20(28)29)23-18(26)15(22)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17+/m0/s1
InChIKeyKGSDLCMCDFETHU-YESZJQIVSA-N
XLogP-0.05
TPSA158.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 19955006
1-[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18301765
1-[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18309556
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 11280929
2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 19954653
2-[[1-[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954668
1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18308619
1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18302694
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18309476
(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10792204
1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 19952294

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 145458710) is (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KGSDLCMCDFETHU-YESZJQIVSA-N. The full InChI is InChI=1S/C20H30N4O5/c21-10-2-1-4-16(19(27)24-11-3-5-17(24)20(28)29)23-18(26)15(22)12-13-6-8-14(25)9-7-13/h6-9,15-17,25H,1-5,10-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17+/m0/s1.
What are the key properties of (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of -0.05, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145458710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).