2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

C31H55N7O9 — CID 171639555

About 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (PubChem CID 171639555) has the molecular formula C31H55N7O9 and a molecular weight of 669.82 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
• PubChem CID: 171639555
• Molecular Formula: C31H55N7O9
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.41
• IUPAC Name: 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
• SMILES: CCC(C)CCCCNc1c(NCCNC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O.O=CO
• InChI: InChI=1S/C30H53N7O7.CH2O2/c1-4-23(3)8-6-7-9-32-27-28(30(44)29(27)43)33-11-10-31-24(38)20-35-14-12-34(5-2)13-15-36(21-25(39)40)18-19-37(17-16-35)22-26(41)42;2-1-3/h23,32-33H,4-22H2,1-3H3,(H,31,38)(H,39,40)(H,41,42);1H,(H,2,3)
• InChIKey: QIVDMSFMRQKCSG-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 212.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (CID 171639555) is 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is CCC(C)CCCCNc1c(NCCNC(=O)CN2CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(=O)c1=O.O=CO.

What is the InChIKey of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

The InChIKey is QIVDMSFMRQKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N7O7.CH2O2/c1-4-23(3)8-6-7-9-32-27-28(30(44)29(27)43)33-11-10-31-24(38)20-35-14-12-34(5-2)13-15-36(21-25(39)40)18-19-37(17-16-35)22-26(41)42;2-1-3/h23,32-33H,4-22H2,1-3H3,(H,31,38)(H,39,40)(H,41,42);1H,(H,2,3).

What are the key properties of 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?

2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid has a molecular weight of 669.82 g/mol, XLogP of -0.45, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is sourced from PubChem (CID 171639555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).