2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)

C63H87N19O18 — CID 157283495

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide) (PubChem CID 157283495) has the molecular formula C63H87N19O18 and a molecular weight of 1398.50 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide).

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)
• PubChem CID: 157283495
• Molecular Formula: C63H87N19O18
• Molecular Weight: 1398.50 g/mol
• Exact Mass: 1397.65
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)
• SMILES: CN1CCN(C)CCN(CC(O)O)CCN(CC(=O)Nc2ccc(NC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)Nc3ccc(NC(=O)CN4CCN(C)CCN(C)CCN(CC(O)O)CC4)cc3)cc2)CC1.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C59H87N19O10.4CO2/c1-71-19-21-73(3)25-29-77(39-52(82)83)33-31-75(27-23-71)37-50(80)64-44-11-9-43(10-12-44)63-49(79)18-17-48(68-56(86)41-5-7-42(8-6-41)61-35-47-36-62-55-54(66-47)58(88)70-59(60)69-55)57(87)67-46-15-13-45(14-16-46)65-51(81)38-76-28-24-72(2)20-22-74(4)26-30-78(34-32-76)40-53(84)85;4*2-1-3/h5-16,36,48,52-53,61,82-85H,17-35,37-40H2,1-4H3,(H,63,79)(H,64,80)(H,65,81)(H,67,87)(H,68,86)(H3,60,62,69,70,88)
• InChIKey: AZYJLHZPNFFDRJ-UHFFFAOYSA-N
• XLogP: -3.81
• TPSA: 498.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.50
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide) (CID 157283495) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide).

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide) is CN1CCN(C)CCN(CC(O)O)CCN(CC(=O)Nc2ccc(NC(=O)CCC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)Nc3ccc(NC(=O)CN4CCN(C)CCN(C)CCN(CC(O)O)CC4)cc3)cc2)CC1.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)?

The InChIKey is AZYJLHZPNFFDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H87N19O10.4CO2/c1-71-19-21-73(3)25-29-77(39-52(82)83)33-31-75(27-23-71)37-50(80)64-44-11-9-43(10-12-44)63-49(79)18-17-48(68-56(86)41-5-7-42(8-6-41)61-35-47-36-62-55-54(66-47)58(88)70-59(60)69-55)57(87)67-46-15-13-45(14-16-46)65-51(81)38-76-28-24-72(2)20-22-74(4)26-30-78(34-32-76)40-53(84)85;4*2-1-3/h5-16,36,48,52-53,61,82-85H,17-35,37-40H2,1-4H3,(H,63,79)(H,64,80)(H,65,81)(H,67,87)(H,68,86)(H3,60,62,69,70,88);;;;.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide)?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide) has a molecular weight of 1398.50 g/mol, XLogP of -3.81, 21 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-N,N'-bis[4-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]phenyl]pentanediamide;tetrakis(carbon dioxide) is sourced from PubChem (CID 157283495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).