2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H53N7O8 — CID 177166998

About 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 177166998) has the molecular formula C28H53N7O8 and a molecular weight of 615.77 g/mol. Its IUPAC name is 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 177166998
• Molecular Formula: C28H53N7O8
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.40
• IUPAC Name: 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCNC(=O)CCC(=O)NCCOCCNC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C28H53N7O8/c1-3-5-8-29-24(36)6-7-25(37)30-9-19-43-20-10-31-26(38)21-33-13-11-32(4-2)12-14-34(22-27(39)40)17-18-35(16-15-33)23-28(41)42/h3-23H2,1-2H3,(H,29,36)(H,30,37)(H,31,38)(H,39,40)(H,41,42)
• InChIKey: FOGNJAXASGUULM-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 184.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 177166998) is 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

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

The canonical SMILES for 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCNC(=O)CCC(=O)NCCOCCNC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

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

The InChIKey is FOGNJAXASGUULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N7O8/c1-3-5-8-29-24(36)6-7-25(37)30-9-19-43-20-10-31-26(38)21-33-13-11-32(4-2)12-14-34(22-27(39)40)17-18-35(16-15-33)23-28(41)42/h3-23H2,1-2H3,(H,29,36)(H,30,37)(H,31,38)(H,39,40)(H,41,42).

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

2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 615.77 g/mol, XLogP of -1.66, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 177166998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).