[(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64

C50H79CuN16O9- — CID 162302981

About [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64

[(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64 (PubChem CID 162302981) has the molecular formula C50H79CuN16O9- and a molecular weight of 1112.21 g/mol. Its IUPAC name is [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64.

Molecular Properties

• Compound Name: [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64
• PubChem CID: 162302981
• Molecular Formula: C50H79CuN16O9-
• Molecular Weight: 1112.21 g/mol
• Exact Mass: 1111.55
• IUPAC Name: [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64
• SMILES: NC(N)=NCCC[C@H]1NC(=O)CCC(=O)[C@@H](COC=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CCCCNC(=O)c2ccc(CNC34CNCC[N-]CC(N)(CNCCNC3)CNCCNC4)cc2)NC1=O.[64Cu]
• InChI: InChI=1S/C50H79N16O9.Cu/c51-48(52)61-17-3-5-38-45(72)64-39(46(73)65-40(24-34-8-12-37(68)13-9-34)47(74)66-41(26-75-33-67)42(69)14-15-43(70)63-38)4-1-2-16-60-44(71)36-10-6-35(7-11-36)25-62-50-30-57-21-18-54-27-49(53,28-55-19-22-58-31-50)29-56-20-23-59-32-50;/h6-13,33,38-41,54-55,57-59,62,68H,1-5,14-32,53H2,(H,60,71)(H,63,70)(H,64,72)(H,65,73)(H,66,74)(H4,51,52,61);/q-1;/t38-,39?,40+,41-,49?,50?;/m1./s1/i;1+0
• InChIKey: JAAOAAKBRWPHFZ-DYVHAFRTSA-N
• XLogP: -4.06
• TPSA: 385.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.21
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64?

The IUPAC name of [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64 (CID 162302981) is [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64.

What is the SMILES notation for [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64?

The canonical SMILES for [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64 is NC(N)=NCCC[C@H]1NC(=O)CCC(=O)[C@@H](COC=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CCCCNC(=O)c2ccc(CNC34CNCC[N-]CC(N)(CNCCNC3)CNCCNC4)cc2)NC1=O.[64Cu].

What is the InChIKey of [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64?

The InChIKey is JAAOAAKBRWPHFZ-DYVHAFRTSA-N. The full InChI is InChI=1S/C50H79N16O9.Cu/c51-48(52)61-17-3-5-38-45(72)64-39(46(73)65-40(24-34-8-12-37(68)13-9-34)47(74)66-41(26-75-33-67)42(69)14-15-43(70)63-38)4-1-2-16-60-44(71)36-10-6-35(7-11-36)25-62-50-30-57-21-18-54-27-49(53,28-55-19-22-58-31-50)29-56-20-23-59-32-50;/h6-13,33,38-41,54-55,57-59,62,68H,1-5,14-32,53H2,(H,60,71)(H,63,70)(H,64,72)(H,65,73)(H,66,74)(H4,51,52,61);/q-1;/t38-,39?,40+,41-,49?,50?;/m1./s1/i;1+0.

What are the key properties of [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64?

[(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64 has a molecular weight of 1112.21 g/mol, XLogP of -4.06, 18 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,8S,11R)-5-[4-[[4-[[(8-amino-3,10,13,16,19-pentaza-6-azanidabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoyl]amino]butyl]-2-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10-tetrazacyclopentadec-11-yl]methyl formate;copper-64 is sourced from PubChem (CID 162302981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).