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

C20H36N4O4 — CID 11383916

IUPAC(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H36N4O4/c21-11-5-4-9-16(19(26)24-12-6-10-17(24)20(27)28)23-18(25)15(22)13-14-7-2-1-3-8-14/h14-17H,1-13,21-22H2,(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1
InChIKeyIIQJMMZXGGWHHK-ULQDDVLXSA-N
MW396.53 g/mol
LogP0.97
Rot. Bonds10

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

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11383916) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11383916
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H36N4O4/c21-11-5-4-9-16(19(26)24-12-6-10-17(24)20(27)28)23-18(25)15(22)13-14-7-2-1-3-8-14/h14-17H,1-13,21-22H2,(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1
InChIKeyIIQJMMZXGGWHHK-ULQDDVLXSA-N
XLogP0.97
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 50.97
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-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 11383916) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IIQJMMZXGGWHHK-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H36N4O4/c21-11-5-4-9-16(19(26)24-12-6-10-17(24)20(27)28)23-18(25)15(22)13-14-7-2-1-3-8-14/h14-17H,1-13,21-22H2,(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 396.53 g/mol, XLogP of 0.97, 10 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-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11383916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).