2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C75H92N16O13 — CID 177455935

About 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 177455935) has the molecular formula C75H92N16O13 and a molecular weight of 1425.66 g/mol. Its IUPAC name is 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 177455935
• Molecular Formula: C75H92N16O13
• Molecular Weight: 1425.66 g/mol
• Exact Mass: 1424.70
• IUPAC Name: 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CC(=O)c1ccc(-n2cc(CCCC(=O)NCCCCC(=O)NC(CCCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)cc3C(=O)[O-])C(=O)NC(CCCCNC(=O)c3ccc(-n4cc(CCCC(=O)NCCCCC(N)C(=O)O)nn4)cc3)C(N)=O)nn2)cc1
• InChI: InChI=1S/C75H92N16O13/c1-47(92)48-24-29-53(30-25-48)90-45-51(84-86-90)16-15-23-67(94)79-39-13-9-21-68(95)82-63(20-8-12-41-81-72(98)57-35-28-50(42-60(57)74(100)101)69-58-36-33-55(88(2)3)43-64(58)104-65-44-56(89(4)5)34-37-59(65)69)73(99)83-62(70(77)96)19-7-11-40-80-71(97)49-26-31-54(32-27-49)91-46-52(85-87-91)17-14-22-66(93)78-38-10-6-18-61(76)75(102)103/h24-37,42-46,61-63H,6-23,38-41,76H2,1-5H3,(H9-,77,78,79,80,81,82,83,93,94,95,96,97,98,99,100,101,102,103)
• InChIKey: VUXCGYIMVYIFLS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 419.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 177455935) is 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CC(=O)c1ccc(-n2cc(CCCC(=O)NCCCCC(=O)NC(CCCCNC(=O)c3ccc(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)cc3C(=O)[O-])C(=O)NC(CCCCNC(=O)c3ccc(-n4cc(CCCC(=O)NCCCCC(N)C(=O)O)nn4)cc3)C(N)=O)nn2)cc1.

What is the InChIKey of 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is VUXCGYIMVYIFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H92N16O13/c1-47(92)48-24-29-53(30-25-48)90-45-51(84-86-90)16-15-23-67(94)79-39-13-9-21-68(95)82-63(20-8-12-41-81-72(98)57-35-28-50(42-60(57)74(100)101)69-58-36-33-55(88(2)3)43-64(58)104-65-44-56(89(4)5)34-37-59(65)69)73(99)83-62(70(77)96)19-7-11-40-80-71(97)49-26-31-54(32-27-49)91-46-52(85-87-91)17-14-22-66(93)78-38-10-6-18-61(76)75(102)103/h24-37,42-46,61-63H,6-23,38-41,76H2,1-5H3,(H9-,77,78,79,80,81,82,83,93,94,95,96,97,98,99,100,101,102,103).

What are the key properties of 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1425.66 g/mol, XLogP of 4.32, 41 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 177455935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).