(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C14H26N4O4S — CID 145456631

IUPAC(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C14H26N4O4S/c15-6-2-1-4-9(16)12(19)17-10(8-23)13(20)18-7-3-5-11(18)14(21)22/h9-11,23H,1-8,15-16H2,(H,17,19)(H,21,22)/t9-,10-,11+/m0/s1
InChIKeyKSFQPRLZAUXXPT-GARJFASQSA-N
MW346.45 g/mol
LogP-1.07
Rot. Bonds9

About (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145456631) has the molecular formula C14H26N4O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID145456631
Molecular FormulaC14H26N4O4S
Molecular Weight346.45 g/mol
Exact Mass346.17
IUPAC Name(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C14H26N4O4S/c15-6-2-1-4-9(16)12(19)17-10(8-23)13(20)18-7-3-5-11(18)14(21)22/h9-11,23H,1-8,15-16H2,(H,17,19)(H,21,22)/t9-,10-,11+/m0/s1
InChIKeyKSFQPRLZAUXXPT-GARJFASQSA-N
XLogP-1.07
TPSA138.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18305174
1-[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18248334
1-[4-carboxy-2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18304408
1-[4-carboxy-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 18303615
(2R)-1-[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145454698
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18306479
(2R)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455026
1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22697105
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(2S)-1-[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 134825454
1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18261104
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145457004

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 145456631) is (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KSFQPRLZAUXXPT-GARJFASQSA-N. The full InChI is InChI=1S/C14H26N4O4S/c15-6-2-1-4-9(16)12(19)17-10(8-23)13(20)18-7-3-5-11(18)14(21)22/h9-11,23H,1-8,15-16H2,(H,17,19)(H,21,22)/t9-,10-,11+/m0/s1.
What are the key properties of (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of -1.07, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145456631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).