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

C22H35N4O7P — CID 18633131

IUPAC(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(OP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H35N4O7P/c1-15(21(28)26-13-7-11-18(26)22(29)30)33-34(31,32)19(14-16-8-3-2-4-9-16)25-20(27)17(24)10-5-6-12-23/h2-4,8-9,15,17-19H,5-7,10-14,23-24H2,1H3,(H,25,27)(H,29,30)(H,31,32)/t15?,17-,18-,19-/m0/s1
InChIKeyJMOXLSNPRUPVFG-SFJQHFOJSA-N
MW498.52 g/mol
LogP0.79
Rot. Bonds13

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

(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18633131) has the molecular formula C22H35N4O7P and a molecular weight of 498.52 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18633131
Molecular FormulaC22H35N4O7P
Molecular Weight498.52 g/mol
Exact Mass498.22
IUPAC Name(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(OP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H35N4O7P/c1-15(21(28)26-13-7-11-18(26)22(29)30)33-34(31,32)19(14-16-8-3-2-4-9-16)25-20(27)17(24)10-5-6-12-23/h2-4,8-9,15,17-19H,5-7,10-14,23-24H2,1H3,(H,25,27)(H,29,30)(H,31,32)/t15?,17-,18-,19-/m0/s1
InChIKeyJMOXLSNPRUPVFG-SFJQHFOJSA-N
XLogP0.79
TPSA185.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 50.79
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-[(2S)-2-[1-[[(2S)-2,6-diaminohexanoyl]amino]pentyl-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 14551312
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18307843
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
(2S)-1-[2-[[(1S)-1-amino-2-phenylethyl]-methoxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633121
(2S)-1-[2-[[(1S)-1-[[(2S)-6-amino-2-(cyclopropanecarbonylamino)hexanoyl]amino]pentyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54257277
1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18309836
1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18302694
1-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18310234
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 18633131) is (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is CC(OP(=O)(O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JMOXLSNPRUPVFG-SFJQHFOJSA-N. The full InChI is InChI=1S/C22H35N4O7P/c1-15(21(28)26-13-7-11-18(26)22(29)30)33-34(31,32)19(14-16-8-3-2-4-9-16)25-20(27)17(24)10-5-6-12-23/h2-4,8-9,15,17-19H,5-7,10-14,23-24H2,1H3,(H,25,27)(H,29,30)(H,31,32)/t15?,17-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.52 g/mol, XLogP of 0.79, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18633131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).