[2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium

C36H38N5O6+ — CID 68970896

IUPAC[2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium
SMILESCC#CNCC(=O)N(CC(=O)N(CC(N)=O)CC(=O)[N+](C)(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C36H37N5O6/c1-5-20-38-22-34(43)40(28-11-10-26-8-6-7-9-27(26)21-28)24-35(44)39(23-33(37)42)25-36(45)41(2,29-12-16-31(46-3)17-13-29)30-14-18-32(47-4)19-15-30/h6-19,21,38H,22-25H2,1-4H3,(H-,37,42)/p+1
InChIKeyPGFMFNJJTCUCLD-UHFFFAOYSA-O
MW636.73 g/mol
LogP3.57
Rot. Bonds13

About [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium

[2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium (PubChem CID 68970896) has the molecular formula C36H38N5O6+ and a molecular weight of 636.73 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium
PubChem CID68970896
Molecular FormulaC36H38N5O6+
Molecular Weight636.73 g/mol
Exact Mass636.28
IUPAC Name[2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium
SMILESCC#CNCC(=O)N(CC(=O)N(CC(N)=O)CC(=O)[N+](C)(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C36H37N5O6/c1-5-20-38-22-34(43)40(28-11-10-26-8-6-7-9-27(26)21-28)24-35(44)39(23-33(37)42)25-36(45)41(2,29-12-16-31(46-3)17-13-29)30-14-18-32(47-4)19-15-30/h6-19,21,38H,22-25H2,1-4H3,(H-,37,42)/p+1
InChIKeyPGFMFNJJTCUCLD-UHFFFAOYSA-O
XLogP3.57
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium with MolForge

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Related Compounds

2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid
CID 91515149
N-[(4-methoxyphenyl)carbamoyl]-N-naphthalen-2-ylformamide
CID 173223898
N,N-bis(4-methoxyphenyl)naphthalene-2-carboxamide
CID 129035097
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
dimethyl 2-[(R)-(4-methoxyphenyl)-naphthalen-2-ylmethyl]propanedioate
CID 134846640
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
N-naphthalen-2-yl-3-oxobutanehydrazide
CID 123791890
N-(4-methoxyphenyl)-N-phenylnaphthalen-2-amine
CID 15905236
methyl 2-[(6-methoxynaphthalen-2-yl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 23091390
(2S)-N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 100694823
N-(2-amino-2-oxoethyl)-N-ethyl-2-(4-methoxyphenyl)propanamide
CID 119039574
ethyl 2-(1-naphthalen-2-ylethylamino)acetate
CID 60680493

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium?
The IUPAC name of [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium (CID 68970896) is [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium is CC#CNCC(=O)N(CC(=O)N(CC(N)=O)CC(=O)[N+](C)(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc2ccccc2c1.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium?
The InChIKey is PGFMFNJJTCUCLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H37N5O6/c1-5-20-38-22-34(43)40(28-11-10-26-8-6-7-9-27(26)21-28)24-35(44)39(23-33(37)42)25-36(45)41(2,29-12-16-31(46-3)17-13-29)30-14-18-32(47-4)19-15-30/h6-19,21,38H,22-25H2,1-4H3,(H-,37,42)/p+1.
What are the key properties of [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium?
[2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium has a molecular weight of 636.73 g/mol, XLogP of 3.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium is sourced from PubChem (CID 68970896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).