[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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

C80H89N11O16 — CID 154625439

About [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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 154625439) has the molecular formula C80H89N11O16 and a molecular weight of 1460.65 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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: 154625439
• Molecular Formula: C80H89N11O16
• Molecular Weight: 1460.65 g/mol
• Exact Mass: 1459.65
• IUPAC Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7C#Cc7ccccc76)C(C)C)cc5)cc4NC[C@@H]3C2)cc1
• InChI: InChI=1S/C80H89N11O16/c1-48(2)73(87-71(94)43-84-70(93)42-83-69(92)28-29-72(95)89-44-53-15-7-6-13-50(53)20-21-52-14-8-9-17-62(52)89)75(97)86-60(16-10-11-32-81)74(96)85-55-24-18-49(19-25-55)46-107-79(101)91-63-39-68(66(104-5)37-59(63)77(99)90-47-80(30-31-80)40-64(90)78(91)100)106-34-12-33-105-67-38-61-58(36-65(67)103-4)76(98)88-45-54(35-56(88)41-82-61)51-22-26-57(102-3)27-23-51/h6-9,13-15,17-19,22-27,36-39,45,48,56,60,64,73,78,82,100H,10-12,16,28-35,40-44,46-47,81H2,1-5H3,(H,83,92)(H,84,93)(H,85,96)(H,86,97)(H,87,94)/t56-,60-,64-,73-,78?/m0/s1
• InChIKey: UWFZSOVFWSWFAD-AOSPYLIBSA-N
• XLogP: 7.36
• TPSA: 340.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1460.65
LogP ≤ 5	7.36
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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 154625439) is [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N6Cc7ccccc7C#Cc7ccccc76)C(C)C)cc5)cc4NC[C@@H]3C2)cc1.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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 UWFZSOVFWSWFAD-AOSPYLIBSA-N. The full InChI is InChI=1S/C80H89N11O16/c1-48(2)73(87-71(94)43-84-70(93)42-83-69(92)28-29-72(95)89-44-53-15-7-6-13-50(53)20-21-52-14-8-9-17-62(52)89)75(97)86-60(16-10-11-32-81)74(96)85-55-24-18-49(19-25-55)46-107-79(101)91-63-39-68(66(104-5)37-59(63)77(99)90-47-80(30-31-80)40-64(90)78(91)100)106-34-12-33-105-67-38-61-58(36-65(67)103-4)76(98)88-45-54(35-56(88)41-82-61)51-22-26-57(102-3)27-23-51/h6-9,13-15,17-19,22-27,36-39,45,48,56,60,64,73,78,82,100H,10-12,16,28-35,40-44,46-47,81H2,1-5H3,(H,83,92)(H,84,93)(H,85,96)(H,86,97)(H,87,94)/t56-,60-,64-,73-,78?/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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 1460.65 g/mol, XLogP of 7.36, 29 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]hexanoyl]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 154625439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).