methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate

C82H105F6N19O19 — CID 159835888

About methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate

methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate (PubChem CID 159835888) has the molecular formula C82H105F6N19O19 and a molecular weight of 1774.84 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate
• PubChem CID: 159835888
• Molecular Formula: C82H105F6N19O19
• Molecular Weight: 1774.84 g/mol
• Exact Mass: 1773.77
• IUPAC Name: methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate
• SMILES: CNCCCC[C@H](CC(=O)CCN=[N+]=[N-])C(=O)NCCCCCC(=O)CC(C)(CCC(=O)CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)CCC(=O)CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC
• InChI: InChI=1S/C82H105F6N19O19/c1-80(45-62(113)15-6-5-8-38-93-69(114)52(14-7-9-37-92-2)44-61(112)34-39-96-105-91,35-32-59(110)18-12-42-125-40-10-16-57(108)28-30-63(74(119)123-3)99-70(115)50-20-24-55(25-21-50)106(76(121)81(83,84)85)48-53-46-94-67-65(97-53)72(117)103-78(89)101-67)36-33-60(111)19-13-43-126-41-11-17-58(109)29-31-64(75(120)124-4)100-71(116)51-22-26-56(27-23-51)107(77(122)82(86,87)88)49-54-47-95-68-66(98-54)73(118)104-79(90)102-68/h20-27,46-47,52,63-64,92H,5-19,28-45,48-49H2,1-4H3,(H,93,114)(H,99,115)(H,100,116)(H3,89,94,101,103,117)(H3,90,95,102,104,118)/t52-,63+,64+/m1/s1
• InChIKey: VCGHNTJUHLFVEY-UXCCRKMUSA-N
• XLogP: 8.20
• TPSA: 557.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 59
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.84
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate?

The IUPAC name of methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate (CID 159835888) is methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate?

The canonical SMILES for methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate is CNCCCC[C@H](CC(=O)CCN=[N+]=[N-])C(=O)NCCCCCC(=O)CC(C)(CCC(=O)CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)CCC(=O)CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate?

The InChIKey is VCGHNTJUHLFVEY-UXCCRKMUSA-N. The full InChI is InChI=1S/C82H105F6N19O19/c1-80(45-62(113)15-6-5-8-38-93-69(114)52(14-7-9-37-92-2)44-61(112)34-39-96-105-91,35-32-59(110)18-12-42-125-40-10-16-57(108)28-30-63(74(119)123-3)99-70(115)50-20-24-55(25-21-50)106(76(121)81(83,84)85)48-53-46-94-67-65(97-53)72(117)103-78(89)101-67)36-33-60(111)19-13-43-126-41-11-17-58(109)29-31-64(75(120)124-4)100-71(116)51-22-26-56(27-23-51)107(77(122)82(86,87)88)49-54-47-95-68-66(98-54)73(118)104-79(90)102-68/h20-27,46-47,52,63-64,92H,5-19,28-45,48-49H2,1-4H3,(H,93,114)(H,99,115)(H,100,116)(H3,89,94,101,103,117)(H3,90,95,102,104,118)/t52-,63+,64+/m1/s1.

What are the key properties of methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate?

methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate has a molecular weight of 1774.84 g/mol, XLogP of 8.20, 59 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate is sourced from PubChem (CID 159835888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).