[5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C78H86N14O16S — CID 167243314

About [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 167243314) has the molecular formula C78H86N14O16S and a molecular weight of 1507.69 g/mol. Its IUPAC name is [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 167243314
• Molecular Formula: C78H86N14O16S
• Molecular Weight: 1507.69 g/mol
• Exact Mass: 1506.61
• IUPAC Name: [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7C(C)S)-c7ccccc76)C(C)C)cn5)cc4NC[C@@H]3C2)cc1
• InChI: InChI=1S/C78H86N14O16S/c1-43(2)69(85-67(95)38-82-66(94)37-81-65(93)23-24-68(96)89-39-47-13-8-9-14-53(47)71-70(86-87-92(71)45(4)109)54-15-10-11-16-58(54)89)73(98)83-44(3)72(97)84-49-19-20-50(79-35-49)41-108-77(102)91-59-33-64(62(105-7)31-56(59)75(100)90-42-78(25-26-78)34-60(90)76(91)101)107-28-12-27-106-63-32-57-55(30-61(63)104-6)74(99)88-40-48(29-51(88)36-80-57)46-17-21-52(103-5)22-18-46/h8-11,13-22,30-33,35,40,43-45,51,60,69,76,80,101,109H,12,23-29,34,36-39,41-42H2,1-7H3,(H,81,93)(H,82,94)(H,83,98)(H,84,97)(H,85,95)/t44-,45?,51-,60-,69-,76?/m0/s1
• InChIKey: JSZCMSQPLXOELX-MGDXKRNJSA-N
• XLogP: 7.62
• TPSA: 357.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1507.69
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 167243314) is [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5C(O)N6C(=O)OCc5ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7-c7c(nnn7C(C)S)-c7ccccc76)C(C)C)cn5)cc4NC[C@@H]3C2)cc1.

What is the InChIKey of [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is JSZCMSQPLXOELX-MGDXKRNJSA-N. The full InChI is InChI=1S/C78H86N14O16S/c1-43(2)69(85-67(95)38-82-66(94)37-81-65(93)23-24-68(96)89-39-47-13-8-9-14-53(47)71-70(86-87-92(71)45(4)109)54-15-10-11-16-58(54)89)73(98)83-44(3)72(97)84-49-19-20-50(79-35-49)41-108-77(102)91-59-33-64(62(105-7)31-56(59)75(100)90-42-78(25-26-78)34-60(90)76(91)101)107-28-12-27-106-63-32-57-55(30-61(63)104-6)74(99)88-40-48(29-51(88)36-80-57)46-17-21-52(103-5)22-18-46/h8-11,13-22,30-33,35,40,43-45,51,60,69,76,80,101,109H,12,23-29,34,36-39,41-42H2,1-7H3,(H,81,93)(H,82,94)(H,83,98)(H,84,97)(H,85,95)/t44-,45?,51-,60-,69-,76?/m0/s1.

What are the key properties of [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

[5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 1507.69 g/mol, XLogP of 7.62, 26 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-[3-(1-sulfanylethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-2-pyridinyl]methyl (6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 167243314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).