2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C29H52N8O9 — CID 177167143

About 2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177167143) has the molecular formula C29H52N8O9 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 177167143
• Molecular Formula: C29H52N8O9
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.39
• IUPAC Name: 2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C29H52N8O9/c1-5-6-7-30-24(39)18-31(2)25(40)19-32(3)26(41)20-33(4)27(42)21-35-10-8-34(16-17-38)9-11-36(22-28(43)44)14-15-37(13-12-35)23-29(45)46/h17H,5-16,18-23H2,1-4H3,(H,30,39)(H,43,44)(H,45,46)
• InChIKey: QJMSAEKFMFHVOJ-UHFFFAOYSA-N
• XLogP: -3.13
• TPSA: 194.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177167143) is 2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

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

The canonical SMILES for 2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCNC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

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

The InChIKey is QJMSAEKFMFHVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N8O9/c1-5-6-7-30-24(39)18-31(2)25(40)19-32(3)26(41)20-33(4)27(42)21-35-10-8-34(16-17-38)9-11-36(22-28(43)44)14-15-37(13-12-35)23-29(45)46/h17H,5-16,18-23H2,1-4H3,(H,30,39)(H,43,44)(H,45,46).

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

2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 656.78 g/mol, XLogP of -3.13, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[[2-[[2-[[2-(butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177167143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).