2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H51N7O7 — CID 171639963

About 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171639963) has the molecular formula C28H51N7O7 and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171639963
• Molecular Formula: C28H51N7O7
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.38
• IUPAC Name: 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCNC(=O)CN1CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC2)CC1
• InChI: InChI=1S/C28H51N7O7/c1-2-3-4-7-29-25(37)20-32-8-5-24(6-9-32)30-26(38)21-33-14-16-34(22-27(39)40)12-10-31(18-19-36)11-13-35(17-15-33)23-28(41)42/h19,24H,2-18,20-23H2,1H3,(H,29,37)(H,30,38)(H,39,40)(H,41,42)
• InChIKey: ZTFOMNWCLKUWJZ-UHFFFAOYSA-N
• XLogP: -1.54
• TPSA: 166.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	4
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-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171639963) is 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCNC(=O)CN1CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC2)CC1.

What is the InChIKey of 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is ZTFOMNWCLKUWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N7O7/c1-2-3-4-7-29-25(37)20-32-8-5-24(6-9-32)30-26(38)21-33-14-16-34(22-27(39)40)12-10-31(18-19-36)11-13-35(17-15-33)23-28(41)42/h19,24H,2-18,20-23H2,1H3,(H,29,37)(H,30,38)(H,39,40)(H,41,42).

What are the key properties of 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 597.76 g/mol, XLogP of -1.54, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171639963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).