2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64

C49H80CuN17O9+ — CID 162303307

About 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64

2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64 (PubChem CID 162303307) has the molecular formula C49H80CuN17O9+ and a molecular weight of 1115.22 g/mol. Its IUPAC name is 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64.

Molecular Properties

• Compound Name: 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64
• PubChem CID: 162303307
• Molecular Formula: C49H80CuN17O9+
• Molecular Weight: 1115.22 g/mol
• Exact Mass: 1114.56
• IUPAC Name: 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64
• SMILES: NC(N)=NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC(=O)c2ccc(CNC34CNCCNCC(N)(CNCCNC3)CNCC[NH2+]C4)cc2)NC1=O.[64Cu]
• InChI: InChI=1S/C49H79N17O9.Cu/c50-47(51)60-15-3-5-36-44(73)64-37(45(74)65-38(22-32-8-12-35(67)13-9-32)46(75)66-39(23-41(69)70)43(72)61-25-40(68)63-36)4-1-2-14-59-42(71)34-10-6-33(7-11-34)24-62-49-29-56-19-16-53-26-48(52,27-54-17-20-57-30-49)28-55-18-21-58-31-49;/h6-13,36-39,53-58,62,67H,1-5,14-31,52H2,(H,59,71)(H,61,72)(H,63,68)(H,64,73)(H,65,74)(H,66,75)(H,69,70)(H4,50,51,60);/p+1/t36-,37-,38+,39-,48?,49?;/m1./s1/i;1+0
• InChIKey: QYCATRFBYNKREK-FVHAXHKVSA-O
• XLogP: -6.81
• TPSA: 411.34 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.22
LogP ≤ 5	-6.81
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64?

The IUPAC name of 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64 (CID 162303307) is 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64.

What is the SMILES notation for 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64?

The canonical SMILES for 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64 is NC(N)=NCCC[C@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC(=O)c2ccc(CNC34CNCCNCC(N)(CNCCNC3)CNCC[NH2+]C4)cc2)NC1=O.[64Cu].

What is the InChIKey of 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64?

The InChIKey is QYCATRFBYNKREK-FVHAXHKVSA-O. The full InChI is InChI=1S/C49H79N17O9.Cu/c50-47(51)60-15-3-5-36-44(73)64-37(45(74)65-38(22-32-8-12-35(67)13-9-32)46(75)66-39(23-41(69)70)43(72)61-25-40(68)63-36)4-1-2-14-59-42(71)34-10-6-33(7-11-34)24-62-49-29-56-19-16-53-26-48(52,27-54-17-20-57-30-49)28-55-18-21-58-31-49;/h6-13,36-39,53-58,62,67H,1-5,14-31,52H2,(H,59,71)(H,61,72)(H,63,68)(H,64,73)(H,65,74)(H,66,75)(H,69,70)(H4,50,51,60);/p+1/t36-,37-,38+,39-,48?,49?;/m1./s1/i;1+0.

What are the key properties of 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64?

2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64 has a molecular weight of 1115.22 g/mol, XLogP of -6.81, 17 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,8R,11R,14S)-11-[4-[[4-[[(8-amino-3,6,10,13,19-pentaza-16-azoniabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-8-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;copper-64 is sourced from PubChem (CID 162303307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).