(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid

C17H29N3O4 — CID 120615417

IUPAC(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O
InChIInChI=1S/C17H29N3O4/c1-2-3-6-14(16(22)23)18-15(21)13-7-11-20(12-8-13)17(24)19-9-4-5-10-19/h13-14H,2-12H2,1H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyWBBCEXBNVAVMOC-AWEZNQCLSA-N
MW339.44 g/mol
LogP1.67
Rot. Bonds6

About (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid

(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid (PubChem CID 120615417) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
PubChem CID120615417
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O
InChIInChI=1S/C17H29N3O4/c1-2-3-6-14(16(22)23)18-15(21)13-7-11-20(12-8-13)17(24)19-9-4-5-10-19/h13-14H,2-12H2,1H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyWBBCEXBNVAVMOC-AWEZNQCLSA-N
XLogP1.67
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120703250
(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
2-(piperidine-4-carbonylamino)hexanoic acid
CID 61160247
(2S)-2-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]hexanoic acid
CID 107145229
2-[(1-acetylpiperidine-4-carbonyl)amino]-4-sulfanylbutanoic acid
CID 114212494
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
(2S)-2-(cyclopent-3-ene-1-carbonylamino)hexanoic acid
CID 107144689
3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 143048092
(2R)-2-[(1-methylpyrrolidine-3-carbonyl)amino]pentanoic acid
CID 107562789
3-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119136333
(2S)-2-(pyrrolidine-3-carbonylamino)hexanoic acid
CID 107146972
2-(oxolane-3-carbonylamino)hexanoic acid
CID 61271265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid (CID 120615417) is (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid?
The InChIKey is WBBCEXBNVAVMOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-2-3-6-14(16(22)23)18-15(21)13-7-11-20(12-8-13)17(24)19-9-4-5-10-19/h13-14H,2-12H2,1H3,(H,18,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid?
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid has a molecular weight of 339.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120615417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).