[4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium

C89H101N8O26S2+ — CID 177112451

About [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium

[4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium (PubChem CID 177112451) has the molecular formula C89H101N8O26S2+ and a molecular weight of 1762.95 g/mol. Its IUPAC name is [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium
• PubChem CID: 177112451
• Molecular Formula: C89H101N8O26S2+
• Molecular Weight: 1762.95 g/mol
• Exact Mass: 1761.63
• IUPAC Name: [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NCCOCCOCCOCCNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)OCC5[C@H]6CCC#CCC[C@@H]56)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C89H100N8O26S2/c1-97(2,48-55-33-56(50-117-77-41-71-68(39-75(77)112-3)86(104)95-45-61-15-11-9-13-58(61)36-63(95)43-92-71)35-57(34-55)51-118-78-42-72-69(40-76(78)113-4)87(105)96-46-62-16-12-10-14-59(62)37-64(96)44-93-72)47-54-19-22-65(23-20-54)122-125(110,111)123-79-38-60(21-24-74(79)120-88-83(101)82(100)81(99)80(49-98)121-88)84(102)90-25-27-114-29-31-116-32-30-115-28-26-91-85(103)73(53-124(107,108)109)94-89(106)119-52-70-66-17-7-5-6-8-18-67(66)70/h9-16,19-24,33-35,38-44,63-64,66-67,70,73,80-83,88,98-101H,7-8,17-18,25-32,36-37,45-53H2,1-4H3,(H3-,90,91,94,102,103,106,107,108,109)/p+1/t63-,64-,66-,67+,70?,73+,80+,81-,82-,83+,88?/m0/s1
• InChIKey: VIWWAOQSUYMZLL-SGKDPYGKSA-O
• XLogP: 6.40
• TPSA: 432.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1762.95
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium?

The IUPAC name of [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium (CID 177112451) is [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium.

What is the SMILES notation for [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium?

The canonical SMILES for [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5ccccc5C[C@H]3C=N4)cc(C[N+](C)(C)Cc3ccc(OS(=O)(=O)Oc4cc(C(=O)NCCOCCOCCOCCNC(=O)[C@@H](CS(=O)(=O)O)NC(=O)OCC5[C@H]6CCC#CCC[C@@H]56)ccc4OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium?

The InChIKey is VIWWAOQSUYMZLL-SGKDPYGKSA-O. The full InChI is InChI=1S/C89H100N8O26S2/c1-97(2,48-55-33-56(50-117-77-41-71-68(39-75(77)112-3)86(104)95-45-61-15-11-9-13-58(61)36-63(95)43-92-71)35-57(34-55)51-118-78-42-72-69(40-76(78)113-4)87(105)96-46-62-16-12-10-14-59(62)37-64(96)44-93-72)47-54-19-22-65(23-20-54)122-125(110,111)123-79-38-60(21-24-74(79)120-88-83(101)82(100)81(99)80(49-98)121-88)84(102)90-25-27-114-29-31-116-32-30-115-28-26-91-85(103)73(53-124(107,108)109)94-89(106)119-52-70-66-17-7-5-6-8-18-67(66)70/h9-16,19-24,33-35,38-44,63-64,66-67,70,73,80-83,88,98-101H,7-8,17-18,25-32,36-37,45-53H2,1-4H3,(H3-,90,91,94,102,103,106,107,108,109)/p+1/t63-,64-,66-,67+,70?,73+,80+,81-,82-,83+,88?/m0/s1.

What are the key properties of [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium?

[4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium has a molecular weight of 1762.95 g/mol, XLogP of 6.40, 38 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-[2-[2-[2-[[(2S)-2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxyphenyl]methyl-[[3,5-bis[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 177112451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).