[4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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

C82H100N8O14 — CID 165045631

About [4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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 165045631) has the molecular formula C82H100N8O14 and a molecular weight of 1421.74 g/mol. Its IUPAC name is [4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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: 165045631
• Molecular Formula: C82H100N8O14
• Molecular Weight: 1421.74 g/mol
• Exact Mass: 1420.74
• IUPAC Name: [4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCC(=O)CCC(=O)N3Cc4ccccc4C4=C(c5ccccc53)N(C(C)C)NN4)C(C)C)cc1)CC[C@@H]1CC3(CC3)CN1C2=O
• InChI: InChI=1S/C82H100N8O14/c1-50(2)62(40-59(92)20-11-8-10-19-58(91)30-31-73(94)86-46-56-18-12-13-21-60(56)74-75(90(51(3)4)85-84-74)61-22-14-15-23-65(61)86)76(95)83-52(5)68(93)38-53-24-26-54(27-25-53)47-104-80(99)89-66-43-72(70(101-7)42-64(66)78(97)88-49-82(34-35-82)45-67(88)79(89)98)103-37-17-9-16-36-102-71-39-55-28-29-57-44-81(32-33-81)48-87(57)77(96)63(55)41-69(71)100-6/h12-15,18,21-27,39,41-43,50-52,57,62,67,79,84-85,98H,8-11,16-17,19-20,28-38,40,44-49H2,1-7H3,(H,83,95)/t52-,57+,62-,67-,79-/m0/s1
• InChIKey: SJRBKMASLAIPBL-ITEJTOHWSA-N
• XLogP: 12.00
• TPSA: 255.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.74
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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 165045631) is [4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCCC(=O)CCC(=O)N3Cc4ccccc4C4=C(c5ccccc53)N(C(C)C)NN4)C(C)C)cc1)CC[C@@H]1CC3(CC3)CN1C2=O.

What is the InChIKey of [4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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 SJRBKMASLAIPBL-ITEJTOHWSA-N. The full InChI is InChI=1S/C82H100N8O14/c1-50(2)62(40-59(92)20-11-8-10-19-58(91)30-31-73(94)86-46-56-18-12-13-21-60(56)74-75(90(51(3)4)85-84-74)61-22-14-15-23-65(61)86)76(95)83-52(5)68(93)38-53-24-26-54(27-25-53)47-104-80(99)89-66-43-72(70(101-7)42-64(66)78(97)88-49-82(34-35-82)45-67(88)79(89)98)103-37-17-9-16-36-102-71-39-55-28-29-57-44-81(32-33-81)48-87(57)77(96)63(55)41-69(71)100-6/h12-15,18,21-27,39,41-43,50-52,57,62,67,79,84-85,98H,8-11,16-17,19-20,28-38,40,44-49H2,1-7H3,(H,83,95)/t52-,57+,62-,67-,79-/m0/s1.

What are the key properties of [4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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 1421.74 g/mol, XLogP of 12.00, 30 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-2-oxo-3-[[(2S)-4,10,13-trioxo-2-propan-2-yl-13-(5-propan-2-yl-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)tridecanoyl]amino]butyl]phenyl]methyl (6S,6aS)-3-[5-[(6aR)-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepine-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 165045631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).