methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate

C31H31N4O6+ — CID 72944040

IUPACmethyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C31H30N4O6/c1-39-29(36)19-33-31(38)41-22-35-17-7-8-24(20-35)18-32-30(37)34-26-15-13-23(14-16-26)21-40-28-12-6-5-11-27(28)25-9-3-2-4-10-25/h2-17,20H,18-19,21-22H2,1H3,(H2-,32,33,34,37,38)/p+1
InChIKeyWMKNMAUPERAAGS-UHFFFAOYSA-O
MW555.61 g/mol
LogP4.40
Rot. Bonds11

About methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate

methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate (PubChem CID 72944040) has the molecular formula C31H31N4O6+ and a molecular weight of 555.61 g/mol. Its IUPAC name is methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
PubChem CID72944040
Molecular FormulaC31H31N4O6+
Molecular Weight555.61 g/mol
Exact Mass555.22
IUPAC Namemethyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
SMILESCOC(=O)CNC(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1
InChIInChI=1S/C31H30N4O6/c1-39-29(36)19-33-31(38)41-22-35-17-7-8-24(20-35)18-32-30(37)34-26-15-13-23(14-16-26)21-40-28-12-6-5-11-27(28)25-9-3-2-4-10-25/h2-17,20H,18-19,21-22H2,1H3,(H2-,32,33,34,37,38)/p+1
InChIKeyWMKNMAUPERAAGS-UHFFFAOYSA-O
XLogP4.40
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate?
The IUPAC name of methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate (CID 72944040) is methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate?
The canonical SMILES for methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate is COC(=O)CNC(=O)OC[n+]1cccc(CNC(=O)Nc2ccc(COc3ccccc3-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate?
The InChIKey is WMKNMAUPERAAGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30N4O6/c1-39-29(36)19-33-31(38)41-22-35-17-7-8-24(20-35)18-32-30(37)34-26-15-13-23(14-16-26)21-40-28-12-6-5-11-27(28)25-9-3-2-4-10-25/h2-17,20H,18-19,21-22H2,1H3,(H2-,32,33,34,37,38)/p+1.
What are the key properties of methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate?
methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate has a molecular weight of 555.61 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate is sourced from PubChem (CID 72944040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).