2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol

C29H60N6O8 — CID 171639964

About 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol

2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol (PubChem CID 171639964) has the molecular formula C29H60N6O8 and a molecular weight of 620.83 g/mol. Its IUPAC name is 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol.

Molecular Properties

• Compound Name: 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
• PubChem CID: 171639964
• Molecular Formula: C29H60N6O8
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.45
• IUPAC Name: 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
• SMILES: CC.CCCCNC(=O)CCCCNC(=O)CN1CCN(CC)CCN(CC=O)CCN(CC(=O)O)CC1.CO.O=CO
• InChI: InChI=1S/C25H48N6O5.C2H6.CH2O2.CH4O/c1-3-5-9-26-23(33)8-6-7-10-27-24(34)21-30-15-12-28(4-2)11-13-29(19-20-32)14-16-31(18-17-30)22-25(35)36;1-2;2-1-3;1-2/h20H,3-19,21-22H2,1-2H3,(H,26,33)(H,27,34)(H,35,36);1-2H3;1H,(H,2,3);2H,1H3
• InChIKey: GQKBCHCMQFKBAO-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 183.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	5
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-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol?

The IUPAC name of 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol (CID 171639964) is 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol.

What is the SMILES notation for 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol?

The canonical SMILES for 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol is CC.CCCCNC(=O)CCCCNC(=O)CN1CCN(CC)CCN(CC=O)CCN(CC(=O)O)CC1.CO.O=CO.

What is the InChIKey of 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol?

The InChIKey is GQKBCHCMQFKBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N6O5.C2H6.CH2O2.CH4O/c1-3-5-9-26-23(33)8-6-7-10-27-24(34)21-30-15-12-28(4-2)11-13-29(19-20-32)14-16-31(18-17-30)22-25(35)36;1-2;2-1-3;1-2/h20H,3-19,21-22H2,1-2H3,(H,26,33)(H,27,34)(H,35,36);1-2H3;1H,(H,2,3);2H,1H3.

What are the key properties of 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol?

2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol has a molecular weight of 620.83 g/mol, XLogP of 0.05, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol is sourced from PubChem (CID 171639964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).