[4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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

C76H89N13O15 — CID 167243764

About [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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 167243764) has the molecular formula C76H89N13O15 and a molecular weight of 1424.62 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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: 167243764
• Molecular Formula: C76H89N13O15
• Molecular Weight: 1424.62 g/mol
• Exact Mass: 1423.66
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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: CCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N3c4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5CN6)c(OC)cc4C(=O)N4CC5(CC5)C[C@H]4C3O)cc1)C(C)C)Cc1ccccc1-2
• InChI: InChI=1S/C76H89N13O15/c1-7-88-68-51-17-11-12-18-55(51)85(40-47-15-9-10-16-50(47)67(68)83-84-88)65(93)24-23-62(90)78-38-63(91)79-39-64(92)82-66(44(2)3)70(95)80-45(4)69(94)81-48-21-19-46(20-22-48)41-104-74(99)89-56-34-61(59(101-6)32-53(56)72(97)87-43-76(27-28-76)36-57(87)73(89)98)103-30-14-8-13-29-102-60-33-54-52(31-58(60)100-5)71(96)86-42-75(25-26-75)35-49(86)37-77-54/h9-12,15-22,31-34,44-45,49,57,66,73,77,98H,7-8,13-14,23-30,35-43H2,1-6H3,(H,78,90)(H,79,91)(H,80,95)(H,81,94)(H,82,92)/t45-,49-,57-,66-,73?/m0/s1
• InChIKey: WLXDZUVXXUGPQU-INSWVWRGSA-N
• XLogP: 7.31
• TPSA: 335.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1424.62
LogP ≤ 5	7.31
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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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 167243764) is [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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 CCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N3c4cc(OCCCCCOc5cc6c(cc5OC)C(=O)N5CC7(CC7)C[C@H]5CN6)c(OC)cc4C(=O)N4CC5(CC5)C[C@H]4C3O)cc1)C(C)C)Cc1ccccc1-2.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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 WLXDZUVXXUGPQU-INSWVWRGSA-N. The full InChI is InChI=1S/C76H89N13O15/c1-7-88-68-51-17-11-12-18-55(51)85(40-47-15-9-10-16-50(47)67(68)83-84-88)65(93)24-23-62(90)78-38-63(91)79-39-64(92)82-66(44(2)3)70(95)80-45(4)69(94)81-48-21-19-46(20-22-48)41-104-74(99)89-56-34-61(59(101-6)32-53(56)72(97)87-43-76(27-28-76)36-57(87)73(89)98)103-30-14-8-13-29-102-60-33-54-52(31-58(60)100-5)71(96)86-42-75(25-26-75)35-49(86)37-77-54/h9-12,15-22,31-34,44-45,49,57,66,73,77,98H,7-8,13-14,23-30,35-43H2,1-6H3,(H,78,90)(H,79,91)(H,80,95)(H,81,94)(H,82,92)/t45-,49-,57-,66-,73?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[[2-[[4-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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 1424.62 g/mol, XLogP of 7.31, 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-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (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 167243764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).