ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate

C28H33N5O6S — CID 22721782

IUPACethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(CNC(=O)C1CCN(c2ccncc2)CC1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H33N5O6S/c1-2-39-28(36)25(18-30-27(35)21-11-15-33(16-12-21)23-9-13-29-14-10-23)32-26(34)19-31-40(37,38)24-8-7-20-5-3-4-6-22(20)17-24/h3-10,13-14,17,21,25,31H,2,11-12,15-16,18-19H2,1H3,(H,30,35)(H,32,34)
InChIKeyLPSRKUNQINELGQ-UHFFFAOYSA-N
MW567.67 g/mol
LogP1.59
Rot. Bonds11

About ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate

ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate (PubChem CID 22721782) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate
PubChem CID22721782
Molecular FormulaC28H33N5O6S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Nameethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(CNC(=O)C1CCN(c2ccncc2)CC1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H33N5O6S/c1-2-39-28(36)25(18-30-27(35)21-11-15-33(16-12-21)23-9-13-29-14-10-23)32-26(34)19-31-40(37,38)24-8-7-20-5-3-4-6-22(20)17-24/h3-10,13-14,17,21,25,31H,2,11-12,15-16,18-19H2,1H3,(H,30,35)(H,32,34)
InChIKeyLPSRKUNQINELGQ-UHFFFAOYSA-N
XLogP1.59
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate
CID 56987930
N-[3-oxo-3-piperidin-1-yl-2-(propanoylamino)propyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 67620952
2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide
CID 57064607
N-[2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]ethyl]piperidine-4-carboxamide
CID 22721769
ethyl 4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylate
CID 155295839
N-butan-2-yl-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384683
3-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 86263506
2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide
CID 57306602
N-[1-(benzylcarbamoylamino)-3-hydroxybut-3-en-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide;propane
CID 143367480
tert-butyl 4-[3-[[4-[[3-ethoxy-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]amino]-4-oxobutan-2-yl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
CID 18330142
[2-(hydroxymethyl)-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 22721908
N-[2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]ethyl]-N-pyridin-4-ylpiperidine-4-carboxamide
CID 70080466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate (CID 22721782) is ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate is CCOC(=O)C(CNC(=O)C1CCN(c2ccncc2)CC1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate?
The InChIKey is LPSRKUNQINELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-2-39-28(36)25(18-30-27(35)21-11-15-33(16-12-21)23-9-13-29-14-10-23)32-26(34)19-31-40(37,38)24-8-7-20-5-3-4-6-22(20)17-24/h3-10,13-14,17,21,25,31H,2,11-12,15-16,18-19H2,1H3,(H,30,35)(H,32,34).
What are the key properties of ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate?
ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate has a molecular weight of 567.67 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate is sourced from PubChem (CID 22721782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).