[4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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

C80H89N13O16 — CID 166946271

About [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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

[4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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 166946271) has the molecular formula C80H89N13O16 and a molecular weight of 1488.67 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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: [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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: 166946271
• Molecular Formula: C80H89N13O16
• Molecular Weight: 1488.67 g/mol
• Exact Mass: 1487.66
• IUPAC Name: [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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-c7nnn(C(C)C)c7-c7ccccc76)C(C)C)cc5)cc4NC[C@@H]3C2)cc1
• InChI: InChI=1S/C80H89N13O16/c1-45(2)71(86-69(96)40-83-68(95)39-82-67(94)26-27-70(97)90-41-50-14-9-10-15-55(50)72-73(93(46(3)4)88-87-72)56-16-11-12-17-60(56)90)75(99)84-47(5)74(98)85-52-22-18-48(19-23-52)43-109-79(103)92-61-36-66(64(106-8)34-58(61)77(101)91-44-80(28-29-80)37-62(91)78(92)102)108-31-13-30-107-65-35-59-57(33-63(65)105-7)76(100)89-42-51(32-53(89)38-81-59)49-20-24-54(104-6)25-21-49/h9-12,14-25,33-36,42,45-47,53,62,71,78,81,102H,13,26-32,37-41,43-44H2,1-8H3,(H,82,94)(H,83,95)(H,84,99)(H,85,98)(H,86,96)/t47-,53-,62-,71-,78?/m0/s1
• InChIKey: IVKLFOUHEBWDNZ-RVGNEUAVSA-N
• XLogP: 8.36
• TPSA: 345.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1488.67
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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 [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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 166946271) is [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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 [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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 [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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-c7nnn(C(C)C)c7-c7ccccc76)C(C)C)cc5)cc4NC[C@@H]3C2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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 IVKLFOUHEBWDNZ-RVGNEUAVSA-N. The full InChI is InChI=1S/C80H89N13O16/c1-45(2)71(86-69(96)40-83-68(95)39-82-67(94)26-27-70(97)90-41-50-14-9-10-15-55(50)72-73(93(46(3)4)88-87-72)56-16-11-12-17-60(56)90)75(99)84-47(5)74(98)85-52-22-18-48(19-23-52)43-109-79(103)92-61-36-66(64(106-8)34-58(61)77(101)91-44-80(28-29-80)37-62(91)78(92)102)108-31-13-30-107-65-35-59-57(33-63(65)105-7)76(100)89-42-51(32-53(89)38-81-59)49-20-24-54(104-6)25-21-49/h9-12,14-25,33-36,42,45-47,53,62,71,78,81,102H,13,26-32,37-41,43-44H2,1-8H3,(H,82,94)(H,83,95)(H,84,99)(H,85,98)(H,86,96)/t47-,53-,62-,71-,78?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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?

[4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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 1488.67 g/mol, XLogP of 8.36, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[2-[[4-oxo-4-(5-propan-2-yl-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)butanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]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 166946271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).