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

C23H42N4O5 — CID 18637549

IUPAC(2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)[C@H](CCCCCC1CCNCC1)C(=O)O
InChIInChI=1S/C23H42N4O5/c24-13-5-4-9-19(25)20(28)27-16-6-12-23(27,22(31)32)18(21(29)30)8-3-1-2-7-17-10-14-26-15-11-17/h17-19,26H,1-16,24-25H2,(H,29,30)(H,31,32)/t18-,19+,23-/m1/s1
InChIKeyUFXOCXHPNOFXBX-SELNLUPBSA-N
MW454.61 g/mol
LogP1.54
Rot. Bonds14

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

(2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18637549) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18637549
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC Name(2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)[C@H](CCCCCC1CCNCC1)C(=O)O
InChIInChI=1S/C23H42N4O5/c24-13-5-4-9-19(25)20(28)27-16-6-12-23(27,22(31)32)18(21(29)30)8-3-1-2-7-17-10-14-26-15-11-17/h17-19,26H,1-16,24-25H2,(H,29,30)(H,31,32)/t18-,19+,23-/m1/s1
InChIKeyUFXOCXHPNOFXBX-SELNLUPBSA-N
XLogP1.54
TPSA158.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid (CID 18637549) is (2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](N)C(=O)N1CCC[C@]1(C(=O)O)[C@H](CCCCCC1CCNCC1)C(=O)O.
What is the InChIKey of (2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UFXOCXHPNOFXBX-SELNLUPBSA-N. The full InChI is InChI=1S/C23H42N4O5/c24-13-5-4-9-19(25)20(28)27-16-6-12-23(27,22(31)32)18(21(29)30)8-3-1-2-7-17-10-14-26-15-11-17/h17-19,26H,1-16,24-25H2,(H,29,30)(H,31,32)/t18-,19+,23-/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-[(1S)-1-carboxy-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 454.61 g/mol, XLogP of 1.54, 14 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-6-piperidin-4-ylhexyl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18637549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).