[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium

C24H25N2O5+ — CID 9396462

IUPAC[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
SMILESCOC(=O)c1cc(NC(=O)C[NH2+][C@H](C)c2cccc3ccccc23)cc(C(=O)OC)c1
InChIInChI=1S/C24H24N2O5/c1-15(20-10-6-8-16-7-4-5-9-21(16)20)25-14-22(27)26-19-12-17(23(28)30-2)11-18(13-19)24(29)31-3/h4-13,15,25H,14H2,1-3H3,(H,26,27)/p+1/t15-/m1/s1
InChIKeyOVRUDGGENOGZEX-OAHLLOKOSA-O
MW421.47 g/mol
LogP2.68
Rot. Bonds7

About [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium

[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium (PubChem CID 9396462) has the molecular formula C24H25N2O5+ and a molecular weight of 421.47 g/mol. Its IUPAC name is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium.

Molecular Properties

Compound Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
PubChem CID9396462
Molecular FormulaC24H25N2O5+
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
SMILESCOC(=O)c1cc(NC(=O)C[NH2+][C@H](C)c2cccc3ccccc23)cc(C(=O)OC)c1
InChIInChI=1S/C24H24N2O5/c1-15(20-10-6-8-16-7-4-5-9-21(16)20)25-14-22(27)26-19-12-17(23(28)30-2)11-18(13-19)24(29)31-3/h4-13,15,25H,14H2,1-3H3,(H,26,27)/p+1/t15-/m1/s1
InChIKeyOVRUDGGENOGZEX-OAHLLOKOSA-O
XLogP2.68
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397393
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9396987
[2-(4-ethoxyanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397491
[2-(methoxycarbonylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9396803
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397020
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397675
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397086
[2-(2,4-dichloroanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397333
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397352
[2-(benzylamino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397161
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397775
[2-(2-bromo-4-methylanilino)-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 9397445

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium?
The IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium (CID 9396462) is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium.
What is the SMILES notation for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium?
The canonical SMILES for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium is COC(=O)c1cc(NC(=O)C[NH2+][C@H](C)c2cccc3ccccc23)cc(C(=O)OC)c1.
What is the InChIKey of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium?
The InChIKey is OVRUDGGENOGZEX-OAHLLOKOSA-O. The full InChI is InChI=1S/C24H24N2O5/c1-15(20-10-6-8-16-7-4-5-9-21(16)20)25-14-22(27)26-19-12-17(23(28)30-2)11-18(13-19)24(29)31-3/h4-13,15,25H,14H2,1-3H3,(H,26,27)/p+1/t15-/m1/s1.
What are the key properties of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium?
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium has a molecular weight of 421.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium is sourced from PubChem (CID 9396462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).