(2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

C22H40N4O5 — CID 18637548

IUPAC(2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)[C@H](CCCCC1CCNCC1)C(=O)O
InChIInChI=1S/C22H40N4O5/c23-12-4-3-8-18(24)19(27)26-15-5-11-22(26,21(30)31)17(20(28)29)7-2-1-6-16-9-13-25-14-10-16/h16-18,25H,1-15,23-24H2,(H,28,29)(H,30,31)/t17-,18+,22-/m1/s1
InChIKeyXJFNNWAQGLNCNB-KGVIQGDOSA-N
MW440.59 g/mol
LogP1.15
Rot. Bonds13

About (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid

(2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18637548) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18637548
Molecular FormulaC22H40N4O5
Molecular Weight440.59 g/mol
Exact Mass440.30
IUPAC Name(2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)[C@H](CCCCC1CCNCC1)C(=O)O
InChIInChI=1S/C22H40N4O5/c23-12-4-3-8-18(24)19(27)26-15-5-11-22(26,21(30)31)17(20(28)29)7-2-1-6-16-9-13-25-14-10-16/h16-18,25H,1-15,23-24H2,(H,28,29)(H,30,31)/t17-,18+,22-/m1/s1
InChIKeyXJFNNWAQGLNCNB-KGVIQGDOSA-N
XLogP1.15
TPSA158.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (CID 18637548) is (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)[C@H](CCCCC1CCNCC1)C(=O)O.
What is the InChIKey of (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJFNNWAQGLNCNB-KGVIQGDOSA-N. The full InChI is InChI=1S/C22H40N4O5/c23-12-4-3-8-18(24)19(27)26-15-5-11-22(26,21(30)31)17(20(28)29)7-2-1-6-16-9-13-25-14-10-16/h16-18,25H,1-15,23-24H2,(H,28,29)(H,30,31)/t17-,18+,22-/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 440.59 g/mol, XLogP of 1.15, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-carboxy-5-piperidin-4-ylpentyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18637548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).