2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C32H50N4O12-2 — CID 171065528

About 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 171065528) has the molecular formula C32H50N4O12-2 and a molecular weight of 682.77 g/mol. Its IUPAC name is 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 171065528
• Molecular Formula: C32H50N4O12-2
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.34
• IUPAC Name: 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCOCCOCCOCCOc1ccc(C[C@H]2CN(CC(=O)[O-])CCN(CC(=O)OC)CCN(CC(=O)O)CCN2CC(=O)[O-])cc1
• InChI: InChI=1S/C32H52N4O12/c1-3-45-14-15-46-16-17-47-18-19-48-28-6-4-26(5-7-28)20-27-21-35(23-30(39)40)11-10-34(25-32(43)44-2)9-8-33(22-29(37)38)12-13-36(27)24-31(41)42/h4-7,27H,3,8-25H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)/p-2/t27-/m0/s1
• InChIKey: XNBYKTHEOLTEFD-MHZLTWQESA-L
• XLogP: -2.97
• TPSA: 193.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 171065528) is 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCOCCOCCOCCOc1ccc(C[C@H]2CN(CC(=O)[O-])CCN(CC(=O)OC)CCN(CC(=O)O)CCN2CC(=O)[O-])cc1.

What is the InChIKey of 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is XNBYKTHEOLTEFD-MHZLTWQESA-L. The full InChI is InChI=1S/C32H52N4O12/c1-3-45-14-15-46-16-17-47-18-19-48-28-6-4-26(5-7-28)20-27-21-35(23-30(39)40)11-10-34(25-32(43)44-2)9-8-33(22-29(37)38)12-13-36(27)24-31(41)42/h4-7,27H,3,8-25H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)/p-2/t27-/m0/s1.

What are the key properties of 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 682.77 g/mol, XLogP of -2.97, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-4-(carboxylatomethyl)-7-(carboxymethyl)-3-[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 171065528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).