2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C40H53N5O7S — CID 71533816

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 71533816) has the molecular formula C40H53N5O7S and a molecular weight of 747.96 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 71533816
• Molecular Formula: C40H53N5O7S
• Molecular Weight: 747.96 g/mol
• Exact Mass: 747.37
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C40H53N5O7S/c46-36(29-42-20-22-43(30-37(47)48)24-26-45(32-39(51)52)27-25-44(23-21-42)31-38(49)50)41-19-11-4-12-28-53-40(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35/h1-3,5-10,13-18H,4,11-12,19-32H2,(H,41,46)(H,47,48)(H,49,50)(H,51,52)
• InChIKey: YXHJQLZXWZANNF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 153.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.96
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 71533816) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is YXHJQLZXWZANNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O7S/c46-36(29-42-20-22-43(30-37(47)48)24-26-45(32-39(51)52)27-25-44(23-21-42)31-38(49)50)41-19-11-4-12-28-53-40(33-13-5-1-6-14-33,34-15-7-2-8-16-34)35-17-9-3-10-18-35/h1-3,5-10,13-18H,4,11-12,19-32H2,(H,41,46)(H,47,48)(H,49,50)(H,51,52).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 747.96 g/mol, XLogP of 3.47, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 71533816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).