[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C77H90IN13O15 — CID 167091203

About [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 167091203) has the molecular formula C77H90IN13O15 and a molecular weight of 1564.55 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-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: [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 167091203
• Molecular Formula: C77H90IN13O15
• Molecular Weight: 1564.55 g/mol
• Exact Mass: 1563.57
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1CC4(CC4)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N3Cc4ccccc4-c4c(nnn4C(C)(C)I)-c4ccccc43)C(C)C)cc1)NC[C@@H]1CC3(CC3)CN1C2=O
• InChI: InChI=1S/C77H90IN13O15/c1-44(2)66(84-64(94)39-81-63(93)38-80-62(92)23-24-65(95)87-40-47-15-9-10-16-50(47)68-67(51-17-11-12-18-55(51)87)85-86-91(68)75(4,5)78)70(97)82-45(3)69(96)83-48-21-19-46(20-22-48)41-106-74(101)90-56-34-61(59(103-7)32-53(56)72(99)89-43-77(27-28-77)36-57(89)73(90)100)105-30-14-8-13-29-104-60-33-54-52(31-58(60)102-6)71(98)88-42-76(25-26-76)35-49(88)37-79-54/h9-12,15-22,31-34,44-45,49,57,66,73,79,100H,8,13-14,23-30,35-43H2,1-7H3,(H,80,92)(H,81,93)(H,82,97)(H,83,96)(H,84,94)/t45-,49-,57-,66-,73-/m0/s1
• InChIKey: UTXKOQONAZUOKA-GVRSFLMJSA-N
• XLogP: 8.42
• TPSA: 335.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1564.55
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-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 [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 167091203) is [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-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 [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-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 [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1CC4(CC4)C[C@H]1[C@H](O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N3Cc4ccccc4-c4c(nnn4C(C)(C)I)-c4ccccc43)C(C)C)cc1)NC[C@@H]1CC3(CC3)CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-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 UTXKOQONAZUOKA-GVRSFLMJSA-N. The full InChI is InChI=1S/C77H90IN13O15/c1-44(2)66(84-64(94)39-81-63(93)38-80-62(92)23-24-65(95)87-40-47-15-9-10-16-50(47)68-67(51-17-11-12-18-55(51)87)85-86-91(68)75(4,5)78)70(97)82-45(3)69(96)83-48-21-19-46(20-22-48)41-106-74(101)90-56-34-61(59(103-7)32-53(56)72(99)89-43-77(27-28-77)36-57(89)73(90)100)105-30-14-8-13-29-104-60-33-54-52(31-58(60)102-6)71(98)88-42-76(25-26-76)35-49(88)37-79-54/h9-12,15-22,31-34,44-45,49,57,66,73,79,100H,8,13-14,23-30,35-43H2,1-7H3,(H,80,92)(H,81,93)(H,82,97)(H,83,96)(H,84,94)/t45-,49-,57-,66-,73-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-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 1564.55 g/mol, XLogP of 8.42, 26 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-[3-(2-iodopropan-2-yl)-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]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[(6aS)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-3-yl]oxypentoxy]-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 167091203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).