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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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).