2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C27H51N7O7 — CID 171804018

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

2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171804018) has the molecular formula C27H51N7O7 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171804018
• Molecular Formula: C27H51N7O7
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.38
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)CCC(=O)NCCN(C)CCNC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C27H51N7O7/c1-23(2)4-5-24(36)28-6-8-30(3)9-7-29-25(37)20-32-12-10-31(18-19-35)11-13-33(21-26(38)39)16-17-34(15-14-32)22-27(40)41/h19,23H,4-18,20-22H2,1-3H3,(H,28,36)(H,29,37)(H,38,39)(H,40,41)
• InChIKey: XEVULINMSJQZOU-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 166.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171804018) is 2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

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

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

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

The InChIKey is XEVULINMSJQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N7O7/c1-23(2)4-5-24(36)28-6-8-30(3)9-7-29-25(37)20-32-12-10-31(18-19-35)11-13-33(21-26(38)39)16-17-34(15-14-32)22-27(40)41/h19,23H,4-18,20-22H2,1-3H3,(H,28,36)(H,29,37)(H,38,39)(H,40,41).

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

2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 585.75 g/mol, XLogP of -1.82, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171804018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).