[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

C26H29NO4 — CID 31615561

IUPAC[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc2c(c1)CCCC2)NCC1(c2ccccc2)CC1
InChIInChI=1S/C26H29NO4/c28-23(21-11-10-19-6-4-5-7-20(19)16-21)12-13-25(30)31-17-24(29)27-18-26(14-15-26)22-8-2-1-3-9-22/h1-3,8-11,16H,4-7,12-15,17-18H2,(H,27,29)
InChIKeyNJHMFKLOVDFYIA-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.92
Rot. Bonds9

About [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (PubChem CID 31615561) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
PubChem CID31615561
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc2c(c1)CCCC2)NCC1(c2ccccc2)CC1
InChIInChI=1S/C26H29NO4/c28-23(21-11-10-19-6-4-5-7-20(19)16-21)12-13-25(30)31-17-24(29)27-18-26(14-15-26)22-8-2-1-3-9-22/h1-3,8-11,16H,4-7,12-15,17-18H2,(H,27,29)
InChIKeyNJHMFKLOVDFYIA-UHFFFAOYSA-N
XLogP3.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 33042636
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 2-(3,4-dichlorophenyl)acetate
CID 30517012
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 46806247
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8588685
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 3-quinolin-2-ylpropanoate
CID 55526039
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31657011
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 55541537
3-amino-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 110460210
ethyl 3-oxo-3-[(1-phenylcyclopropyl)methylamino]propanoate
CID 110474208
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8574767
[2-oxo-2-[(1-phenylcyclobutyl)methylamino]ethyl] 4-methylsulfinylbenzoate
CID 55525643

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The IUPAC name of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (CID 31615561) is [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.
What is the SMILES notation for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The canonical SMILES for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is O=C(COC(=O)CCC(=O)c1ccc2c(c1)CCCC2)NCC1(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The InChIKey is NJHMFKLOVDFYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c28-23(21-11-10-19-6-4-5-7-20(19)16-21)12-13-25(30)31-17-24(29)27-18-26(14-15-26)22-8-2-1-3-9-22/h1-3,8-11,16H,4-7,12-15,17-18H2,(H,27,29).
What are the key properties of [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate has a molecular weight of 419.52 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is sourced from PubChem (CID 31615561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).