2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H47N5O6 — CID 171639507

About 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171639507) has the molecular formula C24H47N5O6 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171639507
• Molecular Formula: C24H47N5O6
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.35
• IUPAC Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCC(C)CCOCCNC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C24H47N5O6/c1-4-21(3)6-16-35-17-7-25-22(30)18-27-10-8-26(5-2)9-11-28(19-23(31)32)14-15-29(13-12-27)20-24(33)34/h21H,4-20H2,1-3H3,(H,25,30)(H,31,32)(H,33,34)
• InChIKey: SOKJNZVVSVCFQN-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171639507) is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCC(C)CCOCCNC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is SOKJNZVVSVCFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N5O6/c1-4-21(3)6-16-35-17-7-25-22(30)18-27-10-8-26(5-2)9-11-28(19-23(31)32)14-15-29(13-12-27)20-24(33)34/h21H,4-20H2,1-3H3,(H,25,30)(H,31,32)(H,33,34).

What are the key properties of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 501.67 g/mol, XLogP of -0.03, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171639507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).