ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate

C27H34N2O5 — CID 171544517

IUPACethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)OCC)C(C=C)c1ccc2ccccc2c1
InChIInChI=1S/C27H34N2O5/c1-7-12-22(28-26(32)34-27(4,5)6)24(30)29-23(25(31)33-9-3)21(8-2)20-16-15-18-13-10-11-14-19(18)17-20/h7-8,10-11,13-17,21-23H,1-2,9,12H2,3-6H3,(H,28,32)(H,29,30)
InChIKeyRUWRKHDXPDCBTK-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.63
Rot. Bonds10

About ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate (PubChem CID 171544517) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate
PubChem CID171544517
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nameethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)OCC)C(C=C)c1ccc2ccccc2c1
InChIInChI=1S/C27H34N2O5/c1-7-12-22(28-26(32)34-27(4,5)6)24(30)29-23(25(31)33-9-3)21(8-2)20-16-15-18-13-10-11-14-19(18)17-20/h7-8,10-11,13-17,21-23H,1-2,9,12H2,3-6H3,(H,28,32)(H,29,30)
InChIKeyRUWRKHDXPDCBTK-UHFFFAOYSA-N
XLogP4.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate with MolForge

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Related Compounds

ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
ethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 56929944
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-yl-4-oxobutanoate
CID 101256982
tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
CID 145213966
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
[1-(2-methylquinolin-6-yl)-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 146317602
tert-butyl N-[(2S)-3-methyl-1-[[(1R)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 15300663
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate?
The IUPAC name of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate (CID 171544517) is ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate.
What is the SMILES notation for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate?
The canonical SMILES for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate is C=CCC(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)OCC)C(C=C)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate?
The InChIKey is RUWRKHDXPDCBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-7-12-22(28-26(32)34-27(4,5)6)24(30)29-23(25(31)33-9-3)21(8-2)20-16-15-18-13-10-11-14-19(18)17-20/h7-8,10-11,13-17,21-23H,1-2,9,12H2,3-6H3,(H,28,32)(H,29,30).
What are the key properties of ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate?
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate has a molecular weight of 466.58 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoylamino]-3-naphthalen-2-ylpent-4-enoate is sourced from PubChem (CID 171544517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).