2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H48N6O7 — CID 167457655

About 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167457655) has the molecular formula C26H48N6O7 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167457655
• Molecular Formula: C26H48N6O7
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.36
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCCCCN2CCCC2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C26H48N6O7/c33-23(27-7-3-1-2-4-8-28-9-5-6-10-28)19-29-11-13-30(20-24(34)35)15-17-32(22-26(38)39)18-16-31(14-12-29)21-25(36)37/h1-22H2,(H,27,33)(H,34,35)(H,36,37)(H,38,39)
• InChIKey: SOXWLFCCZLIEFY-UHFFFAOYSA-N
• XLogP: -0.77
• TPSA: 157.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167457655) is 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)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-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCCCCCN2CCCC2)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is SOXWLFCCZLIEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N6O7/c33-23(27-7-3-1-2-4-8-28-9-5-6-10-28)19-29-11-13-30(20-24(34)35)15-17-32(22-26(38)39)18-16-31(14-12-29)21-25(36)37/h1-22H2,(H,27,33)(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 556.71 g/mol, XLogP of -0.77, 15 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-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167457655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).