5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate

C76H89N15O11 — CID 44520516

About 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate

5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate (PubChem CID 44520516) has the molecular formula C76H89N15O11 and a molecular weight of 1388.64 g/mol. Its IUPAC name is 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate
• PubChem CID: 44520516
• Molecular Formula: C76H89N15O11
• Molecular Weight: 1388.64 g/mol
• Exact Mass: 1387.69
• IUPAC Name: 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate
• SMILES: CC(=O)c1ccc(-n2cc(CCCC(=O)NCCCCC(=O)N[C@@H](CCCCNC(=O)c3ccc(C4c5ccc(N(C)C)cc5OC5=CC(=[N+](C)C)C=CC54)c(C(=O)[O-])c3)C(=O)N[C@@H](CCCCNC(=O)c3ccc(-n4cc(CCCC(=O)NCc5ccccc5)nn4)cc3)C(N)=O)nn2)cc1
• InChI: InChI=1S/C76H89N15O11/c1-49(92)51-26-31-56(32-27-51)90-47-54(84-86-90)19-15-24-68(93)78-40-14-11-23-70(95)82-65(22-10-13-42-80-74(98)53-30-37-60(63(43-53)76(100)101)71-61-38-35-58(88(2)3)44-66(61)102-67-45-59(89(4)5)36-39-62(67)71)75(99)83-64(72(77)96)21-9-12-41-79-73(97)52-28-33-57(34-29-52)91-48-55(85-87-91)20-16-25-69(94)81-46-50-17-7-6-8-18-50/h6-8,17-18,26-39,43-45,47-48,61,64-65,71H,9-16,19-25,40-42,46H2,1-5H3,(H8-,77,78,79,80,81,82,83,93,94,95,96,97,98,99,100,101)/t61?,64-,65-,71?/m0/s1
• InChIKey: AEBDACOIESWSGH-OEMXOCLCSA-N
• XLogP: 5.69
• TPSA: 351.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1388.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate?

The IUPAC name of 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate (CID 44520516) is 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate.

What is the SMILES notation for 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate?

The canonical SMILES for 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate is CC(=O)c1ccc(-n2cc(CCCC(=O)NCCCCC(=O)N[C@@H](CCCCNC(=O)c3ccc(C4c5ccc(N(C)C)cc5OC5=CC(=[N+](C)C)C=CC54)c(C(=O)[O-])c3)C(=O)N[C@@H](CCCCNC(=O)c3ccc(-n4cc(CCCC(=O)NCc5ccccc5)nn4)cc3)C(N)=O)nn2)cc1.

What is the InChIKey of 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate?

The InChIKey is AEBDACOIESWSGH-OEMXOCLCSA-N. The full InChI is InChI=1S/C76H89N15O11/c1-49(92)51-26-31-56(32-27-51)90-47-54(84-86-90)19-15-24-68(93)78-40-14-11-23-70(95)82-65(22-10-13-42-80-74(98)53-30-37-60(63(43-53)76(100)101)71-61-38-35-58(88(2)3)44-66(61)102-67-45-59(89(4)5)36-39-62(67)71)75(99)83-64(72(77)96)21-9-12-41-79-73(97)52-28-33-57(34-29-52)91-48-55(85-87-91)20-16-25-69(94)81-46-50-17-7-6-8-18-50/h6-8,17-18,26-39,43-45,47-48,61,64-65,71H,9-16,19-25,40-42,46H2,1-5H3,(H8-,77,78,79,80,81,82,83,93,94,95,96,97,98,99,100,101)/t61?,64-,65-,71?/m0/s1.

What are the key properties of 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate?

5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate has a molecular weight of 1388.64 g/mol, XLogP of 5.69, 37 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5S)-5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[(2S)-1-amino-6-[[4-[4-[4-(benzylamino)-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidene-8a,9-dihydroxanthen-9-yl]benzoate is sourced from PubChem (CID 44520516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).