methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate

C34H43N13O8 — CID 137032507

About methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate

methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate (PubChem CID 137032507) has the molecular formula C34H43N13O8 and a molecular weight of 761.80 g/mol. Its IUPAC name is methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate
• PubChem CID: 137032507
• Molecular Formula: C34H43N13O8
• Molecular Weight: 761.80 g/mol
• Exact Mass: 761.34
• IUPAC Name: methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate
• SMILES: COC(=O)C(Cc1cn(CCCCN)nn1)NC(=O)CCC(NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N=CN(C)C)[nH]c(=O)c3n2)cc1)C(=O)OC
• InChI: InChI=1S/C34H43N13O8/c1-45(2)19-37-34-41-29-28(31(51)42-34)38-23(16-36-29)17-46(20-48)24-9-7-21(8-10-24)30(50)40-25(32(52)54-3)11-12-27(49)39-26(33(53)55-4)15-22-18-47(44-43-22)14-6-5-13-35/h7-10,16,18-20,25-26H,5-6,11-15,17,35H2,1-4H3,(H,39,49)(H,40,50)(H,36,41,42,51)
• InChIKey: KSCWOBDUPSUZGO-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 274.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.80
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate (CID 137032507) is methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate is COC(=O)C(Cc1cn(CCCCN)nn1)NC(=O)CCC(NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N=CN(C)C)[nH]c(=O)c3n2)cc1)C(=O)OC.

What is the InChIKey of methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate?

The InChIKey is KSCWOBDUPSUZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N13O8/c1-45(2)19-37-34-41-29-28(31(51)42-34)38-23(16-36-29)17-46(20-48)24-9-7-21(8-10-24)30(50)40-25(32(52)54-3)11-12-27(49)39-26(33(53)55-4)15-22-18-47(44-43-22)14-6-5-13-35/h7-10,16,18-20,25-26H,5-6,11-15,17,35H2,1-4H3,(H,39,49)(H,40,50)(H,36,41,42,51).

What are the key properties of methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate?

methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate has a molecular weight of 761.80 g/mol, XLogP of -0.62, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-[1-(4-aminobutyl)triazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-2-[[4-[[2-(dimethylaminomethylideneamino)-4-oxo-3H-pteridin-6-yl]methyl-formylamino]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 137032507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).