[4-[[(2S)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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

C74H78N10O15 — CID 167243747

About [4-[[(2S)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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 167243747) has the molecular formula C74H78N10O15 and a molecular weight of 1347.49 g/mol. Its IUPAC name is [4-[[(2S)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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: 167243747
• Molecular Formula: C74H78N10O15
• Molecular Weight: 1347.49 g/mol
• Exact Mass: 1346.56
• IUPAC Name: [4-[[(2S)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3N1C2O
• InChI: InChI=1S/C74H78N10O15/c1-43(2)67(80-65(87)39-77-64(86)38-76-63(85)25-26-66(88)81-40-49-16-7-6-13-46(49)21-22-47-14-8-10-17-55(47)81)69(90)78-44(3)68(89)79-50-23-19-45(20-24-50)41-99-73(94)84-57-35-62(60(96-5)33-53(57)70(91)82-42-74(27-28-74)36-58(82)72(84)93)98-30-12-29-97-61-34-54-52(32-59(61)95-4)71(92)83-51(37-75-54)31-48-15-9-11-18-56(48)83/h6-11,13-20,23-24,32-35,37,43-44,51,58,67,71-72,92-93H,12,25-31,36,38-42H2,1-5H3,(H,76,85)(H,77,86)(H,78,90)(H,79,89)(H,80,87)/t44-,51-,58-,67-,71?,72?/m0/s1
• InChIKey: UFMMXZYXVGKSQX-BQQAJRDXSA-N
• XLogP: 6.70
• TPSA: 308.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1347.49
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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 167243747) is [4-[[(2S)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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 COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3N1C2O.

What is the InChIKey of [4-[[(2S)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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 UFMMXZYXVGKSQX-BQQAJRDXSA-N. The full InChI is InChI=1S/C74H78N10O15/c1-43(2)67(80-65(87)39-77-64(86)38-76-63(85)25-26-66(88)81-40-49-16-7-6-13-46(49)21-22-47-14-8-10-17-55(47)81)69(90)78-44(3)68(89)79-50-23-19-45(20-24-50)41-99-73(94)84-57-35-62(60(96-5)33-53(57)70(91)82-42-74(27-28-74)36-58(82)72(84)93)98-30-12-29-97-61-34-54-52(32-59(61)95-4)71(92)83-51(37-75-54)31-48-15-9-11-18-56(48)83/h6-11,13-20,23-24,32-35,37,43-44,51,58,67,71-72,92-93H,12,25-31,36,38-42H2,1-5H3,(H,76,85)(H,77,86)(H,78,90)(H,79,89)(H,80,87)/t44-,51-,58-,67-,71?,72?/m0/s1.

What are the key properties of [4-[[(2S)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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 1347.49 g/mol, XLogP of 6.70, 23 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-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]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(12aS)-6-hydroxy-8-methoxy-12a,13-dihydro-6H-indolo[2,1-c][1,4]benzodiazepin-9-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 167243747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).