(2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

C19H37N4O7P — CID 14551312

IUPAC(2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC(NC(=O)[C@@H](N)CCCCN)P(=O)(O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H37N4O7P/c1-3-4-10-16(22-17(24)14(21)8-5-6-11-20)31(28,29)30-13(2)18(25)23-12-7-9-15(23)19(26)27/h13-16H,3-12,20-21H2,1-2H3,(H,22,24)(H,26,27)(H,28,29)/t13-,14-,15-,16?/m0/s1
InChIKeyOLYMKWLLTHVLCY-HEHBBPHXSA-N
MW464.50 g/mol
LogP0.74
Rot. Bonds14

About (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14551312) has the molecular formula C19H37N4O7P and a molecular weight of 464.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14551312
Molecular FormulaC19H37N4O7P
Molecular Weight464.50 g/mol
Exact Mass464.24
IUPAC Name(2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCC(NC(=O)[C@@H](N)CCCCN)P(=O)(O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H37N4O7P/c1-3-4-10-16(22-17(24)14(21)8-5-6-11-20)31(28,29)30-13(2)18(25)23-12-7-9-15(23)19(26)27/h13-16H,3-12,20-21H2,1-2H3,(H,22,24)(H,26,27)(H,28,29)/t13-,14-,15-,16?/m0/s1
InChIKeyOLYMKWLLTHVLCY-HEHBBPHXSA-N
XLogP0.74
TPSA185.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54257277
(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633131
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18306101
(2S)-1-[(2S)-2-[2-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]hexyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 88617880
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145456631
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479
1-[1-[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18308938
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18305100
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18304408

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 14551312) is (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is CCCCC(NC(=O)[C@@H](N)CCCCN)P(=O)(O)O[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OLYMKWLLTHVLCY-HEHBBPHXSA-N. The full InChI is InChI=1S/C19H37N4O7P/c1-3-4-10-16(22-17(24)14(21)8-5-6-11-20)31(28,29)30-13(2)18(25)23-12-7-9-15(23)19(26)27/h13-16H,3-12,20-21H2,1-2H3,(H,22,24)(H,26,27)(H,28,29)/t13-,14-,15-,16?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of 0.74, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14551312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).