[4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C84H109N13O28S — CID 174305553

About [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 174305553) has the molecular formula C84H109N13O28S and a molecular weight of 1780.93 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 174305553
• Molecular Formula: C84H109N13O28S
• Molecular Weight: 1780.93 g/mol
• Exact Mass: 1779.72
• IUPAC Name: [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1CC2[C@H](O)N(C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OCCOCCOC)cc3)c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCC5[C@H]6CC/C=C\CC[C@@H]56)C(C)C)cc4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C84H109N13O28S/c1-47(2)71(92-81(108)122-33-31-117-28-25-86-126(112,113)93-82(109)123-46-60-56-15-12-10-11-13-16-57(56)60)75(102)88-51(6)73(100)90-55-23-19-53(20-24-55)45-125-84(111)97-63-41-69(67(116-9)38-59(63)77(104)95-43-49(4)36-65(95)79(97)106)120-27-14-26-119-68-40-62-58(37-66(68)115-8)76(103)94-42-48(3)35-64(94)78(105)96(62)83(110)124-44-52-17-21-54(22-18-52)89-72(99)50(5)87-74(101)61(39-70(85)98)91-80(107)121-34-32-118-30-29-114-7/h10-11,17-24,37-38,40-41,47,50-51,56-57,60-61,64-65,71,78-79,86,105-106H,3-4,12-16,25-36,39,42-46H2,1-2,5-9H3,(H2,85,98)(H,87,101)(H,88,102)(H,89,99)(H,90,100)(H,91,107)(H,92,108)(H,93,109)/b11-10-/t50-,51-,56-,57+,60?,61-,64?,65-,71-,78-,79-/m0/s1
• InChIKey: LIWOFFDUTZRROK-RJXDAVFXSA-N
• XLogP: 4.88
• TPSA: 525.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 41
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.93
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 174305553) is [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1CC2[C@H](O)N(C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)OCCOCCOC)cc3)c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCC5[C@H]6CC/C=C\CC[C@@H]56)C(C)C)cc4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is LIWOFFDUTZRROK-RJXDAVFXSA-N. The full InChI is InChI=1S/C84H109N13O28S/c1-47(2)71(92-81(108)122-33-31-117-28-25-86-126(112,113)93-82(109)123-46-60-56-15-12-10-11-13-16-57(56)60)75(102)88-51(6)73(100)90-55-23-19-53(20-24-55)45-125-84(111)97-63-41-69(67(116-9)38-59(63)77(104)95-43-49(4)36-65(95)79(97)106)120-27-14-26-119-68-40-62-58(37-66(68)115-8)76(103)94-42-48(3)35-64(94)78(105)96(62)83(110)124-44-52-17-21-54(22-18-52)89-72(99)50(5)87-74(101)61(39-70(85)98)91-80(107)121-34-32-118-30-29-114-7/h10-11,17-24,37-38,40-41,47,50-51,56-57,60-61,64-65,71,78-79,86,105-106H,3-4,12-16,25-36,39,42-46H2,1-2,5-9H3,(H2,85,98)(H,87,101)(H,88,102)(H,89,99)(H,90,100)(H,91,107)(H,92,108)(H,93,109)/b11-10-/t50-,51-,56-,57+,60?,61-,64?,65-,71-,78-,79-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1780.93 g/mol, XLogP of 4.88, 41 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-4-amino-2-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl (6S)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[2-[2-[[(1R,4Z,8S)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 174305553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).