2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

C17H25N5O3 — CID 122568102

IUPAC2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESO=C(O)CNc1ncc(CN2CCC[C@H]2C(=O)N2CCCCC2)cn1
InChIInChI=1S/C17H25N5O3/c23-15(24)11-20-17-18-9-13(10-19-17)12-22-8-4-5-14(22)16(25)21-6-2-1-3-7-21/h9-10,14H,1-8,11-12H2,(H,23,24)(H,18,19,20)/t14-/m0/s1
InChIKeyHDFUQOWBDFCBCS-AWEZNQCLSA-N
MW347.42 g/mol
LogP0.95
Rot. Bonds6

About 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 122568102) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID122568102
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESO=C(O)CNc1ncc(CN2CCC[C@H]2C(=O)N2CCCCC2)cn1
InChIInChI=1S/C17H25N5O3/c23-15(24)11-20-17-18-9-13(10-19-17)12-22-8-4-5-14(22)16(25)21-6-2-1-3-7-21/h9-10,14H,1-8,11-12H2,(H,23,24)(H,18,19,20)/t14-/m0/s1
InChIKeyHDFUQOWBDFCBCS-AWEZNQCLSA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (CID 122568102) is 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is O=C(O)CNc1ncc(CN2CCC[C@H]2C(=O)N2CCCCC2)cn1.
What is the InChIKey of 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is HDFUQOWBDFCBCS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5O3/c23-15(24)11-20-17-18-9-13(10-19-17)12-22-8-4-5-14(22)16(25)21-6-2-1-3-7-21/h9-10,14H,1-8,11-12H2,(H,23,24)(H,18,19,20)/t14-/m0/s1.
What are the key properties of 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 347.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 122568102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).