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

C27H50N6O8 — CID 177167111

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

2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177167111) has the molecular formula C27H50N6O8 and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]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-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 177167111
• Molecular Formula: C27H50N6O8
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.37
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)CCCNC(=O)CCOCCNC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C27H50N6O8/c1-23(2)4-3-6-28-24(35)5-18-41-19-7-29-25(36)20-31-10-8-30(16-17-34)9-11-32(21-26(37)38)14-15-33(13-12-31)22-27(39)40/h17,23H,3-16,18-22H2,1-2H3,(H,28,35)(H,29,36)(H,37,38)(H,39,40)
• InChIKey: PIDGQVUFUXFLDA-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 172.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]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-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177167111) is 2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]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-[3-(4-methylpentylamino)-3-oxopropoxy]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-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCCNC(=O)CCOCCNC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

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

The InChIKey is PIDGQVUFUXFLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N6O8/c1-23(2)4-3-6-28-24(35)5-18-41-19-7-29-25(36)20-31-10-8-30(16-17-34)9-11-32(21-26(37)38)14-15-33(13-12-31)22-27(39)40/h17,23H,3-16,18-22H2,1-2H3,(H,28,35)(H,29,36)(H,37,38)(H,39,40).

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

2-[4-(carboxymethyl)-7-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 586.73 g/mol, XLogP of -1.35, 18 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-[3-(4-methylpentylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177167111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).