2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid

C25H37N5O6S — CID 164792775

About 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid

2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid (PubChem CID 164792775) has the molecular formula C25H37N5O6S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid
• PubChem CID: 164792775
• Molecular Formula: C25H37N5O6S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid
• SMILES: CN1CCN(CC(=O)O)CCCN(CC(=O)O)CC(CC(=O)O)NCC(Cc2ccc(N=C=S)cc2)C1
• InChI: InChI=1S/C25H37N5O6S/c1-28-9-10-29(16-24(33)34)7-2-8-30(17-25(35)36)15-22(12-23(31)32)26-13-20(14-28)11-19-3-5-21(6-4-19)27-18-37/h3-6,20,22,26H,2,7-17H2,1H3,(H,31,32)(H,33,34)(H,35,36)
• InChIKey: VOMVZPNLICUZIQ-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 146.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid?

The IUPAC name of 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid (CID 164792775) is 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid.

What is the SMILES notation for 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid?

The canonical SMILES for 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid is CN1CCN(CC(=O)O)CCCN(CC(=O)O)CC(CC(=O)O)NCC(Cc2ccc(N=C=S)cc2)C1.

What is the InChIKey of 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid?

The InChIKey is VOMVZPNLICUZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6S/c1-28-9-10-29(16-24(33)34)7-2-8-30(17-25(35)36)15-22(12-23(31)32)26-13-20(14-28)11-19-3-5-21(6-4-19)27-18-37/h3-6,20,22,26H,2,7-17H2,1H3,(H,31,32)(H,33,34)(H,35,36).

What are the key properties of 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid?

2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid has a molecular weight of 535.67 g/mol, XLogP of 1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(carboxymethyl)-13-[(4-isothiocyanatophenyl)methyl]-11-methyl-1,4,8,11-tetrazacyclotetradec-2-yl]acetic acid is sourced from PubChem (CID 164792775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).