[4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C69H90N12O17S — CID 166987899

About [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 166987899) has the molecular formula C69H90N12O17S and a molecular weight of 1391.61 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 166987899
• Molecular Formula: C69H90N12O17S
• Molecular Weight: 1391.61 g/mol
• Exact Mass: 1390.63
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(C)(C)OCC(C)(C)NS(=O)(=O)NC(=O)OC3[C@H]4CCc5c(nnn5C)CC[C@@H]34)C(C)C)cc1)N=C[C@@H]1CC(C)=CN1C2=O
• InChI: InChI=1S/C69H90N12O17S/c1-38(2)59(73-58(82)32-69(8,9)97-37-68(6,7)76-99(90,91)75-66(88)98-60-45-20-22-49-51(23-21-46(45)60)78(10)77-74-49)62(84)71-41(5)61(83)72-43-18-16-42(17-19-43)36-96-67(89)81-52-31-57(55(93-12)29-48(52)64(86)80-35-40(4)27-53(80)65(81)87)95-25-15-13-14-24-94-56-30-50-47(28-54(56)92-11)63(85)79-34-39(3)26-44(79)33-70-50/h16-19,28-31,33-35,38,41,44-46,53,59-60,65,76,87H,13-15,20-27,32,36-37H2,1-12H3,(H,71,84)(H,72,83)(H,73,82)(H,75,88)/t41-,44-,45+,46-,53-,59-,60?,65-/m0/s1
• InChIKey: RJOXQVGUNXZSCE-ZMFNKVAHSA-N
• XLogP: 7.19
• TPSA: 351.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1391.61
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 166987899) is [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(C)(C)OCC(C)(C)NS(=O)(=O)NC(=O)OC3[C@H]4CCc5c(nnn5C)CC[C@@H]34)C(C)C)cc1)N=C[C@@H]1CC(C)=CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is RJOXQVGUNXZSCE-ZMFNKVAHSA-N. The full InChI is InChI=1S/C69H90N12O17S/c1-38(2)59(73-58(82)32-69(8,9)97-37-68(6,7)76-99(90,91)75-66(88)98-60-45-20-22-49-51(23-21-46(45)60)78(10)77-74-49)62(84)71-41(5)61(83)72-43-18-16-42(17-19-43)36-96-67(89)81-52-31-57(55(93-12)29-48(52)64(86)80-35-40(4)27-53(80)65(81)87)95-25-15-13-14-24-94-56-30-50-47(28-54(56)92-11)63(85)79-34-39(3)26-44(79)33-70-50/h16-19,28-31,33-35,38,41,44-46,53,59-60,65,76,87H,13-15,20-27,32,36-37H2,1-12H3,(H,71,84)(H,72,83)(H,73,82)(H,75,88)/t41-,44-,45+,46-,53-,59-,60?,65-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1391.61 g/mol, XLogP of 7.19, 27 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[3-methyl-3-[2-methyl-2-[[(4S,6R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]oxycarbonylsulfamoylamino]propoxy]butanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 166987899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).