2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol

C29H60N6O9 — CID 171640084

About 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol

2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol (PubChem CID 171640084) has the molecular formula C29H60N6O9 and a molecular weight of 636.83 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-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-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
• PubChem CID: 171640084
• Molecular Formula: C29H60N6O9
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.44
• IUPAC Name: 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
• SMILES: CC.CCCCNC(=O)CCOCCNC(=O)CN1CCN(CC)CCN(CC=O)CCN(CC(=O)O)CC1.CO.O=CO
• InChI: InChI=1S/C25H48N6O6.C2H6.CH2O2.CH4O/c1-3-5-7-26-23(33)6-19-37-20-8-27-24(34)21-30-13-10-28(4-2)9-11-29(17-18-32)12-14-31(16-15-30)22-25(35)36;1-2;2-1-3;1-2/h18H,3-17,19-22H2,1-2H3,(H,26,33)(H,27,34)(H,35,36);1-2H3;1H,(H,2,3);2H,1H3
• InChIKey: NKTYDPLQUNTKAB-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 192.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	5
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-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-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-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol (CID 171640084) is 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-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-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-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-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol is CC.CCCCNC(=O)CCOCCNC(=O)CN1CCN(CC)CCN(CC=O)CCN(CC(=O)O)CC1.CO.O=CO.

What is the InChIKey of 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol?

The InChIKey is NKTYDPLQUNTKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N6O6.C2H6.CH2O2.CH4O/c1-3-5-7-26-23(33)6-19-37-20-8-27-24(34)21-30-13-10-28(4-2)9-11-29(17-18-32)12-14-31(16-15-30)22-25(35)36;1-2;2-1-3;1-2/h18H,3-17,19-22H2,1-2H3,(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-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol?

2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-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 636.83 g/mol, XLogP of -0.71, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-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 171640084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).