[9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium

C76H90N15O11+ — CID 44520517

About [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium

[9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium (PubChem CID 44520517) has the molecular formula C76H90N15O11+ and a molecular weight of 1389.65 g/mol. Its IUPAC name is [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium
• PubChem CID: 44520517
• Molecular Formula: C76H90N15O11+
• Molecular Weight: 1389.65 g/mol
• Exact Mass: 1388.69
• IUPAC Name: [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium
• 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)/p+1/t61?,64-,65-,71?/m0/s1
• InChIKey: AEBDACOIESWSGH-OEMXOCLCSA-O
• XLogP: 7.03
• TPSA: 348.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1389.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium (CID 44520517) is [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium 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 [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium?

The InChIKey is AEBDACOIESWSGH-OEMXOCLCSA-O. 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)/p+1/t61?,64-,65-,71?/m0/s1.

What are the key properties of [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium?

[9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium has a molecular weight of 1389.65 g/mol, XLogP of 7.03, 37 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[[(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-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 44520517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).