2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid

C21H22N4O5 — CID 91515149

IUPAC2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid
SMILESCC#CC(C(=O)O)N(CC(N)=O)C(=O)CN(C(=O)CN)c1ccc2ccccc2c1
InChIInChI=1S/C21H22N4O5/c1-2-5-17(21(29)30)25(12-18(23)26)20(28)13-24(19(27)11-22)16-9-8-14-6-3-4-7-15(14)10-16/h3-4,6-10,17H,11-13,22H2,1H3,(H2,23,26)(H,29,30)
InChIKeyPALWDLVUHPXBBQ-UHFFFAOYSA-N
MW410.43 g/mol
LogP-0.08
Rot. Bonds8

About 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid

2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid (PubChem CID 91515149) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid
PubChem CID91515149
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid
SMILESCC#CC(C(=O)O)N(CC(N)=O)C(=O)CN(C(=O)CN)c1ccc2ccccc2c1
InChIInChI=1S/C21H22N4O5/c1-2-5-17(21(29)30)25(12-18(23)26)20(28)13-24(19(27)11-22)16-9-8-14-6-3-4-7-15(14)10-16/h3-4,6-10,17H,11-13,22H2,1H3,(H2,23,26)(H,29,30)
InChIKeyPALWDLVUHPXBBQ-UHFFFAOYSA-N
XLogP-0.08
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-aminoacetyl)-naphthalen-2-ylamino]-3-phenylpropanamide
CID 131699253
N-(2-amino-2-oxoethyl)-N-propan-2-ylnaphthalene-2-carboxamide
CID 4801962
[2-[(2-amino-2-oxoethyl)-[2-[naphthalen-2-yl-[2-(prop-1-ynylamino)acetyl]amino]acetyl]amino]acetyl]-bis(4-methoxyphenyl)-methylazanium
CID 68970896
N-naphthalen-2-yl-3-oxobutanehydrazide
CID 123791890
2-amino-N-(2,2-dihydroxyethyl)-N-phenylacetamide
CID 154151689
2-amino-N-benzyl-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 119032182
(2S)-2-[acetyl-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 101448885
(2S)-2-[acetyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]-3-phenylpropanoic acid
CID 101448883
2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 977503
2-[dodecanoyl(naphthalen-2-yl)amino]propanoic acid
CID 139753350
2-chloro-N-ethyl-N-naphthalen-2-ylbenzamide
CID 587064
2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid
CID 104601355

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid?
The IUPAC name of 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid (CID 91515149) is 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid is CC#CC(C(=O)O)N(CC(N)=O)C(=O)CN(C(=O)CN)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid?
The InChIKey is PALWDLVUHPXBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-2-5-17(21(29)30)25(12-18(23)26)20(28)13-24(19(27)11-22)16-9-8-14-6-3-4-7-15(14)10-16/h3-4,6-10,17H,11-13,22H2,1H3,(H2,23,26)(H,29,30).
What are the key properties of 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid?
2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid has a molecular weight of 410.43 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)-naphthalen-2-ylamino]acetyl]-(2-amino-2-oxoethyl)amino]pent-3-ynoic acid is sourced from PubChem (CID 91515149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).