[4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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

C77H94N12O14 — CID 167089084

About [4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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 167089084) has the molecular formula C77H94N12O14 and a molecular weight of 1411.67 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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: 167089084
• Molecular Formula: C77H94N12O14
• Molecular Weight: 1411.67 g/mol
• Exact Mass: 1410.70
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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: CCN1NNC2=C1c1ccccc1CN(C(=O)CCC(=O)NCCCCC(=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]4[C@@H]3O)cc1)C(C)C)c1ccccc12
• InChI: InChI=1S/C77H94N12O14/c1-7-88-69-52-18-10-9-17-49(52)42-85(57-20-12-11-19-53(57)68(69)83-84-88)66(92)27-26-64(90)78-32-14-13-21-65(91)82-67(46(2)3)71(94)80-47(4)70(93)81-50-24-22-48(23-25-50)43-103-75(98)89-58-38-63(61(100-6)36-55(58)73(96)87-45-77(30-31-77)40-59(87)74(89)97)102-34-16-8-15-33-101-62-37-56-54(35-60(62)99-5)72(95)86-44-76(28-29-76)39-51(86)41-79-56/h9-12,17-20,22-25,35-38,46-47,51,59,67,74,79,83-84,97H,7-8,13-16,21,26-34,39-45H2,1-6H3,(H,78,90)(H,80,94)(H,81,93)(H,82,91)/t47-,51-,59-,67-,74-/m0/s1
• InChIKey: DCYUSYKCDMOPJC-NEMDBISQSA-N
• XLogP: 8.59
• TPSA: 303.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.67
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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 167089084) is [4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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 CCN1NNC2=C1c1ccccc1CN(C(=O)CCC(=O)NCCCCC(=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]4[C@@H]3O)cc1)C(C)C)c1ccccc12.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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 DCYUSYKCDMOPJC-NEMDBISQSA-N. The full InChI is InChI=1S/C77H94N12O14/c1-7-88-69-52-18-10-9-17-49(52)42-85(57-20-12-11-19-53(57)68(69)83-84-88)66(92)27-26-64(90)78-32-14-13-21-65(91)82-67(46(2)3)71(94)80-47(4)70(93)81-50-24-22-48(23-25-50)43-103-75(98)89-58-38-63(61(100-6)36-55(58)73(96)87-45-77(30-31-77)40-59(87)74(89)97)102-34-16-8-15-33-101-62-37-56-54(35-60(62)99-5)72(95)86-44-76(28-29-76)39-51(86)41-79-56/h9-12,17-20,22-25,35-38,46-47,51,59,67,74,79,83-84,97H,7-8,13-16,21,26-34,39-45H2,1-6H3,(H,78,90)(H,80,94)(H,81,93)(H,82,91)/t47-,51-,59-,67-,74-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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 1411.67 g/mol, XLogP of 8.59, 27 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[5-[[4-(3-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-4-oxobutanoyl]amino]pentanoylamino]-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 167089084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).