[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C95H122N10O24Si2 — CID 156901683

About [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 156901683) has the molecular formula C95H122N10O24Si2 and a molecular weight of 1844.24 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 156901683
• Molecular Formula: C95H122N10O24Si2
• Molecular Weight: 1844.24 g/mol
• Exact Mass: 1842.82
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C[C@@H](OC(=O)c6ccccc6)C[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)N5C(=O)OCc4ccc(NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)OCC=C)C(C)C)cc4)c(OC)cc3C(=O)N3C[C@@H](OC(=O)c4ccccc4)C[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C95H122N10O24Si2/c1-21-42-122-90(114)100-78(56(3)4)82(108)96-58(7)80(106)98-64-38-34-60(35-39-64)54-124-92(116)104-70-50-76(74(118-15)48-68(70)84(110)102-52-66(126-88(112)62-30-25-23-26-31-62)46-72(102)86(104)128-130(17,18)94(9,10)11)120-44-29-45-121-77-51-71-69(49-75(77)119-16)85(111)103-53-67(127-89(113)63-32-27-24-28-33-63)47-73(103)87(129-131(19,20)95(12,13)14)105(71)93(117)125-55-61-36-40-65(41-37-61)99-81(107)59(8)97-83(109)79(57(5)6)101-91(115)123-43-22-2/h21-28,30-41,48-51,56-59,66-67,72-73,78-79,86-87H,1-2,29,42-47,52-55H2,3-20H3,(H,96,108)(H,97,109)(H,98,106)(H,99,107)(H,100,114)(H,101,115)/t58-,59+,66-,67-,72-,73-,78-,79+,86-,87-/m0/s1
• InChIKey: ZHDKFAHOVDXGHH-CCGYWBLGSA-N
• XLogP: 14.20
• TPSA: 400.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.24
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 156901683) is [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C[C@@H](OC(=O)c6ccccc6)C[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)N5C(=O)OCc4ccc(NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)OCC=C)C(C)C)cc4)c(OC)cc3C(=O)N3C[C@@H](OC(=O)c4ccccc4)C[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is ZHDKFAHOVDXGHH-CCGYWBLGSA-N. The full InChI is InChI=1S/C95H122N10O24Si2/c1-21-42-122-90(114)100-78(56(3)4)82(108)96-58(7)80(106)98-64-38-34-60(35-39-64)54-124-92(116)104-70-50-76(74(118-15)48-68(70)84(110)102-52-66(126-88(112)62-30-25-23-26-31-62)46-72(102)86(104)128-130(17,18)94(9,10)11)120-44-29-45-121-77-51-71-69(49-75(77)119-16)85(111)103-53-67(127-89(113)63-32-27-24-28-33-63)47-73(103)87(129-131(19,20)95(12,13)14)105(71)93(117)125-55-61-36-40-65(41-37-61)99-81(107)59(8)97-83(109)79(57(5)6)101-91(115)123-43-22-2/h21-28,30-41,48-51,56-59,66-67,72-73,78-79,86-87H,1-2,29,42-47,52-55H2,3-20H3,(H,96,108)(H,97,109)(H,98,106)(H,99,107)(H,100,114)(H,101,115)/t58-,59+,66-,67-,72-,73-,78-,79+,86-,87-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1844.24 g/mol, XLogP of 14.20, 36 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS,8S)-3-[3-[[(6S,6aS,8S)-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-[[4-[[(2R)-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-benzoyloxy-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 156901683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).