2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate

C30H35N5O9-4 — CID 170528619

IUPAC2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate
SMILESCCN(CC)c1cc(C#Cc2cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)[O-])CC(=O)[O-])c2)ccc1OCCCN
InChIInChI=1S/C30H39N5O9/c1-3-35(4-2)25-14-21(8-9-26(25)44-11-5-10-31)6-7-22-12-23(15-33(17-27(36)37)18-28(38)39)32-24(13-22)16-34(19-29(40)41)20-30(42)43/h8-9,12-14H,3-5,10-11,15-20,31H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-4
InChIKeyWLOHEVMZAOFBOX-UHFFFAOYSA-J
MW609.64 g/mol
LogP-4.34
Rot. Bonds19

About 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate

2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate (PubChem CID 170528619) has the molecular formula C30H35N5O9-4 and a molecular weight of 609.64 g/mol. Its IUPAC name is 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate.

Molecular Properties

Compound Name2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate
PubChem CID170528619
Molecular FormulaC30H35N5O9-4
Molecular Weight609.64 g/mol
Exact Mass609.25
IUPAC Name2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate
SMILESCCN(CC)c1cc(C#Cc2cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)[O-])CC(=O)[O-])c2)ccc1OCCCN
InChIInChI=1S/C30H39N5O9/c1-3-35(4-2)25-14-21(8-9-26(25)44-11-5-10-31)6-7-22-12-23(15-33(17-27(36)37)18-28(38)39)32-24(13-22)16-34(19-29(40)41)20-30(42)43/h8-9,12-14H,3-5,10-11,15-20,31H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-4
InChIKeyWLOHEVMZAOFBOX-UHFFFAOYSA-J
XLogP-4.34
TPSA218.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 5-4.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate?
The IUPAC name of 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate (CID 170528619) is 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate.
What is the SMILES notation for 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate?
The canonical SMILES for 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate is CCN(CC)c1cc(C#Cc2cc(CN(CC(=O)[O-])CC(=O)[O-])nc(CN(CC(=O)[O-])CC(=O)[O-])c2)ccc1OCCCN.
What is the InChIKey of 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate?
The InChIKey is WLOHEVMZAOFBOX-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H39N5O9/c1-3-35(4-2)25-14-21(8-9-26(25)44-11-5-10-31)6-7-22-12-23(15-33(17-27(36)37)18-28(38)39)32-24(13-22)16-34(19-29(40)41)20-30(42)43/h8-9,12-14H,3-5,10-11,15-20,31H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/p-4.
What are the key properties of 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate?
2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate has a molecular weight of 609.64 g/mol, XLogP of -4.34, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(3-aminopropoxy)-3-(diethylamino)phenyl]ethynyl]-6-[[bis(carboxylatomethyl)amino]methyl]-2-pyridinyl]methyl-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 170528619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).