2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C18H39N9O4 — CID 166714444

About 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 166714444) has the molecular formula C18H39N9O4 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• PubChem CID: 166714444
• Molecular Formula: C18H39N9O4
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.31
• IUPAC Name: 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• SMILES: NCCNC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)O)CC1
• InChI: InChI=1S/C18H39N9O4/c19-1-2-23-18(31)14-27-9-7-25(12-16(21)29)5-3-24(11-15(20)28)4-6-26(8-10-27)13-17(22)30/h16,29H,1-14,19,21H2,(H2,20,28)(H2,22,30)(H,23,31)
• InChIKey: UFOUCUFHAASNHO-UHFFFAOYSA-N
• XLogP: -5.47
• TPSA: 200.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The IUPAC name of 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 166714444) is 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

What is the SMILES notation for 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The canonical SMILES for 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is NCCNC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)O)CC1.

What is the InChIKey of 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The InChIKey is UFOUCUFHAASNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N9O4/c19-1-2-23-18(31)14-27-9-7-25(12-16(21)29)5-3-24(11-15(20)28)4-6-26(8-10-27)13-17(22)30/h16,29H,1-14,19,21H2,(H2,20,28)(H2,22,30)(H,23,31).

What are the key properties of 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 445.57 g/mol, XLogP of -5.47, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-(2-aminoethylamino)-2-oxoethyl]-4-(2-amino-2-hydroxyethyl)-10-(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 166714444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).