(2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C20H37N4O5P — CID 70040105

IUPAC(2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCP(=O)(CC)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H37N4O5P/c1-3-30(29,4-2)22-15(9-5-6-12-21)18(25)23-13-7-10-16(23)19(26)24-14-8-11-17(24)20(27)28/h15-17H,3-14,21H2,1-2H3,(H,22,29)(H,27,28)/t15-,16-,17-/m0/s1
InChIKeyLJXSFASNARNQGQ-ULQDDVLXSA-N
MW444.51 g/mol
LogP1.46
Rot. Bonds11

About (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 70040105) has the molecular formula C20H37N4O5P and a molecular weight of 444.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID70040105
Molecular FormulaC20H37N4O5P
Molecular Weight444.51 g/mol
Exact Mass444.25
IUPAC Name(2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCP(=O)(CC)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H37N4O5P/c1-3-30(29,4-2)22-15(9-5-6-12-21)18(25)23-13-7-10-16(23)19(26)24-14-8-11-17(24)20(27)28/h15-17H,3-14,21H2,1-2H3,(H,22,29)(H,27,28)/t15-,16-,17-/m0/s1
InChIKeyLJXSFASNARNQGQ-ULQDDVLXSA-N
XLogP1.46
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237232
(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 53308269
1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18221079
(2S)-1-[(2S)-2-[[(1R)-10-amino-1-carboxydecyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927715
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175769181
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
1-[1-[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18308938
(2S)-1-[(2S)-1-[(2S)-2-(diethoxyphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 13389822
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145457004
1-[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18235595

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 70040105) is (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCP(=O)(CC)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LJXSFASNARNQGQ-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H37N4O5P/c1-3-30(29,4-2)22-15(9-5-6-12-21)18(25)23-13-7-10-16(23)19(26)24-14-8-11-17(24)20(27)28/h15-17H,3-14,21H2,1-2H3,(H,22,29)(H,27,28)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 1.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70040105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).