disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate

C29H20N2Na2O5 — CID 101104911

IUPACdisodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate
SMILESO=C([O-])CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccn2)cc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C29H22N2O5.2Na/c32-27(15-11-20-8-12-22-5-1-2-6-24(22)17-20)31(19-28(33)34)26(29(35)36)18-21-9-13-23(14-10-21)25-7-3-4-16-30-25;;/h1-10,12-14,16-17,26H,18-19H2,(H,33,34)(H,35,36);;/q;2*+1/p-2
InChIKeyIJTCYDVYAMILDW-UHFFFAOYSA-L
MW522.47 g/mol
LogP-4.80
Rot. Bonds7

About disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate

disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate (PubChem CID 101104911) has the molecular formula C29H20N2Na2O5 and a molecular weight of 522.47 g/mol. Its IUPAC name is disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate.

Molecular Properties

Compound Namedisodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate
PubChem CID101104911
Molecular FormulaC29H20N2Na2O5
Molecular Weight522.47 g/mol
Exact Mass522.12
IUPAC Namedisodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate
SMILESO=C([O-])CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccn2)cc1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C29H22N2O5.2Na/c32-27(15-11-20-8-12-22-5-1-2-6-24(22)17-20)31(19-28(33)34)26(29(35)36)18-21-9-13-23(14-10-21)25-7-3-4-16-30-25;;/h1-10,12-14,16-17,26H,18-19H2,(H,33,34)(H,35,36);;/q;2*+1/p-2
InChIKeyIJTCYDVYAMILDW-UHFFFAOYSA-L
XLogP-4.80
TPSA113.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 5-4.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 101104912
methyl 2-[(2-methoxy-2-oxoethyl)-(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68943123
2-(4-pyridin-2-ylphenyl)acetamide
CID 57447645
benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
CID 42626105
boric acid;2-naphthalen-2-ylpyridine
CID 175005821
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
4-(4-pyridin-2-ylphenyl)but-3-ynamide
CID 170473846
N-naphthalen-2-yl-4-pyridin-2-ylbenzamide
CID 59673032
sodium 2-naphthalen-2-ylacetate
CID 23688045
2-[3-[2-[4-[2-(3-pyridin-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine
CID 101246219
(Z,2S)-5-amino-2-(dibenzylamino)-1-phenyl-6-(4-pyridin-2-ylphenyl)hex-4-en-3-one
CID 67406268
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyridine
CID 118487428

Frequently Asked Questions

What is the IUPAC name of disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate?
The IUPAC name of disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate (CID 101104911) is disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate.
What is the SMILES notation for disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate?
The canonical SMILES for disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate is O=C([O-])CN(C(=O)C#Cc1ccc2ccccc2c1)C(Cc1ccc(-c2ccccn2)cc1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate?
The InChIKey is IJTCYDVYAMILDW-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H22N2O5.2Na/c32-27(15-11-20-8-12-22-5-1-2-6-24(22)17-20)31(19-28(33)34)26(29(35)36)18-21-9-13-23(14-10-21)25-7-3-4-16-30-25;;/h1-10,12-14,16-17,26H,18-19H2,(H,33,34)(H,35,36);;/q;2*+1/p-2.
What are the key properties of disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate?
disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate has a molecular weight of 522.47 g/mol, XLogP of -4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[carboxylatomethyl(3-naphthalen-2-ylprop-2-ynoyl)amino]-3-(4-pyridin-2-ylphenyl)propanoate is sourced from PubChem (CID 101104911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).