(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C21H37N3O5 — CID 71587933

IUPAC(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N[C@@H](CCC1CCCCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H37N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h15-18,23H,1-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
InChIKeyQYSKCMYFYQRFSL-BZSNNMDCSA-N
MW411.54 g/mol
LogP1.96
Rot. Bonds12

About (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71587933) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID71587933
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](N[C@@H](CCC1CCCCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H37N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h15-18,23H,1-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
InChIKeyQYSKCMYFYQRFSL-BZSNNMDCSA-N
XLogP1.96
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 71587933) is (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](N[C@@H](CCC1CCCCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QYSKCMYFYQRFSL-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H37N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h15-18,23H,1-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 1.96, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-cyclohexylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71587933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).