4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid

C25H33N5O6 — CID 58455067

IUPAC4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid
SMILESNc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)cc1
InChIInChI=1S/C25H33N5O6/c26-19-7-4-18(5-8-19)6-9-22(25(35)36)30-12-10-28(16-23(31)32)14-20-2-1-3-21(27-20)15-29(11-13-30)17-24(33)34/h1-5,7-8,22H,6,9-17,26H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyXRJPVMYRCKQEFS-UHFFFAOYSA-N
MW499.57 g/mol
LogP0.84
Rot. Bonds9

About 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid

4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid (PubChem CID 58455067) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid
PubChem CID58455067
Molecular FormulaC25H33N5O6
Molecular Weight499.57 g/mol
Exact Mass499.24
IUPAC Name4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid
SMILESNc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)cc1
InChIInChI=1S/C25H33N5O6/c26-19-7-4-18(5-8-19)6-9-22(25(35)36)30-12-10-28(16-23(31)32)14-20-2-1-3-21(27-20)15-29(11-13-30)17-24(33)34/h1-5,7-8,22H,6,9-17,26H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyXRJPVMYRCKQEFS-UHFFFAOYSA-N
XLogP0.84
TPSA160.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid?
The IUPAC name of 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid (CID 58455067) is 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid.
What is the SMILES notation for 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid?
The canonical SMILES for 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid is Nc1ccc(CCC(C(=O)O)N2CCN(CC(=O)O)Cc3cccc(n3)CN(CC(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid?
The InChIKey is XRJPVMYRCKQEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6/c26-19-7-4-18(5-8-19)6-9-22(25(35)36)30-12-10-28(16-23(31)32)14-20-2-1-3-21(27-20)15-29(11-13-30)17-24(33)34/h1-5,7-8,22H,6,9-17,26H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid?
4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid has a molecular weight of 499.57 g/mol, XLogP of 0.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]butanoic acid is sourced from PubChem (CID 58455067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).