methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate

C22H30N4O5 — CID 3794121

IUPACmethyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate
SMILESCCCCC#Cc1cncc(C(=O)NC2(C(=O)NC(CO)C(=O)OC)CCNCC2)c1
InChIInChI=1S/C22H30N4O5/c1-3-4-5-6-7-16-12-17(14-24-13-16)19(28)26-22(8-10-23-11-9-22)21(30)25-18(15-27)20(29)31-2/h12-14,18,23,27H,3-5,8-11,15H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyYWRBWQHMZUUALG-UHFFFAOYSA-N
MW430.51 g/mol
LogP0.13
Rot. Bonds8

About methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate

methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 3794121) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate
PubChem CID3794121
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Namemethyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate
SMILESCCCCC#Cc1cncc(C(=O)NC2(C(=O)NC(CO)C(=O)OC)CCNCC2)c1
InChIInChI=1S/C22H30N4O5/c1-3-4-5-6-7-16-12-17(14-24-13-16)19(28)26-22(8-10-23-11-9-22)21(30)25-18(15-27)20(29)31-2/h12-14,18,23,27H,3-5,8-11,15H2,1-2H3,(H,25,30)(H,26,28)
InChIKeyYWRBWQHMZUUALG-UHFFFAOYSA-N
XLogP0.13
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate (CID 3794121) is methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate is CCCCC#Cc1cncc(C(=O)NC2(C(=O)NC(CO)C(=O)OC)CCNCC2)c1.
What is the InChIKey of methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate?
The InChIKey is YWRBWQHMZUUALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-3-4-5-6-7-16-12-17(14-24-13-16)19(28)26-22(8-10-23-11-9-22)21(30)25-18(15-27)20(29)31-2/h12-14,18,23,27H,3-5,8-11,15H2,1-2H3,(H,25,30)(H,26,28).
What are the key properties of methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate?
methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 430.51 g/mol, XLogP of 0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 3794121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).