[4-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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

C59H72N10O13 — CID 142550686

About [4-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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 142550686) has the molecular formula C59H72N10O13 and a molecular weight of 1129.28 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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: 142550686
• Molecular Formula: C59H72N10O13
• Molecular Weight: 1129.28 g/mol
• Exact Mass: 1128.53
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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: 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)CN)C(C)C)cc1)NC[C@@H]1CC(c3ccc(N(C)C)cc3)=CN1C2=O
• InChI: InChI=1S/C59H72N10O13/c1-33(2)52(65-51(71)29-62-50(70)27-60)54(73)63-34(3)53(72)64-38-13-9-35(10-14-38)31-82-58(77)69-44-25-49(47(79-7)23-42(44)56(75)68-32-59(17-18-59)26-45(68)57(69)76)81-20-8-19-80-48-24-43-41(22-46(48)78-6)55(74)67-30-37(21-40(67)28-61-43)36-11-15-39(16-12-36)66(4)5/h9-16,22-25,30,33-34,40,45,52,57,61,76H,8,17-21,26-29,31-32,60H2,1-7H3,(H,62,70)(H,63,73)(H,64,72)(H,65,71)/t34-,40-,45-,52-,57?/m0/s1
• InChIKey: BNJSTFULCJZLRT-NATWMGQDSA-N
• XLogP: 4.43
• TPSA: 285.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.28
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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 142550686) is [4-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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 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)CN)C(C)C)cc1)NC[C@@H]1CC(c3ccc(N(C)C)cc3)=CN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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 BNJSTFULCJZLRT-NATWMGQDSA-N. The full InChI is InChI=1S/C59H72N10O13/c1-33(2)52(65-51(71)29-62-50(70)27-60)54(73)63-34(3)53(72)64-38-13-9-35(10-14-38)31-82-58(77)69-44-25-49(47(79-7)23-42(44)56(75)68-32-59(17-18-59)26-45(68)57(69)76)81-20-8-19-80-48-24-43-41(22-46(48)78-6)55(74)67-30-37(21-40(67)28-61-43)36-11-15-39(16-12-36)66(4)5/h9-16,22-25,30,33-34,40,45,52,57,61,76H,8,17-21,26-29,31-32,60H2,1-7H3,(H,62,70)(H,63,73)(H,64,72)(H,65,71)/t34-,40-,45-,52-,57?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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 1129.28 g/mol, XLogP of 4.43, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6aS)-3-[3-[[(6aS)-8-[4-(dimethylamino)phenyl]-2-methoxy-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 142550686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).