(2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C20H35N3O5 — CID 15927647

IUPAC(2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H35N3O5/c1-14(18(24)23-13-5-8-17(23)20(27)28)22-16(19(25)26)7-4-2-3-6-15-9-11-21-12-10-15/h14-17,21-22H,2-13H2,1H3,(H,25,26)(H,27,28)/t14-,16-,17-/m0/s1
InChIKeyZABJPLSSQBVCJB-XIRDDKMYSA-N
MW397.52 g/mol
LogP1.44
Rot. Bonds11

About (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 15927647) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID15927647
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](N[C@@H](CCCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H35N3O5/c1-14(18(24)23-13-5-8-17(23)20(27)28)22-16(19(25)26)7-4-2-3-6-15-9-11-21-12-10-15/h14-17,21-22H,2-13H2,1H3,(H,25,26)(H,27,28)/t14-,16-,17-/m0/s1
InChIKeyZABJPLSSQBVCJB-XIRDDKMYSA-N
XLogP1.44
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-[[(1R)-10-amino-1-carboxydecyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927715
1-[2-[(1-carboxy-6-piperidin-4-ylhexyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 15927659
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
(2S)-1-[2-[[1-ethoxy-3-[(2R)-1-ethoxy-1-oxononan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70446152
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673962
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
(2S)-1-[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822731
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 15927647) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCCCCC1CCNCC1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZABJPLSSQBVCJB-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-14(18(24)23-13-5-8-17(23)20(27)28)22-16(19(25)26)7-4-2-3-6-15-9-11-21-12-10-15/h14-17,21-22H,2-13H2,1H3,(H,25,26)(H,27,28)/t14-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 1.44, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-6-piperidin-4-ylhexyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15927647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).