2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H50N6O6 — CID 171639687

About 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171639687) has the molecular formula C26H50N6O6 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171639687
• Molecular Formula: C26H50N6O6
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.38
• IUPAC Name: 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCNC(=O)CCCCCNC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C26H50N6O6/c1-3-5-10-27-23(33)9-7-6-8-11-28-24(34)20-30-14-12-29(4-2)13-15-31(21-25(35)36)18-19-32(17-16-30)22-26(37)38/h3-22H2,1-2H3,(H,27,33)(H,28,34)(H,35,36)(H,37,38)
• InChIKey: WXCVKIVIWFBYOE-UHFFFAOYSA-N
• XLogP: -0.01
• TPSA: 145.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	4
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-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171639687) is 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCNC(=O)CCCCCNC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WXCVKIVIWFBYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N6O6/c1-3-5-10-27-23(33)9-7-6-8-11-28-24(34)20-30-14-12-29(4-2)13-15-31(21-25(35)36)18-19-32(17-16-30)22-26(37)38/h3-22H2,1-2H3,(H,27,33)(H,28,34)(H,35,36)(H,37,38).

What are the key properties of 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 542.72 g/mol, XLogP of -0.01, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171639687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).