[4-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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

C57H67N7O12 — CID 155023978

About [4-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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 155023978) has the molecular formula C57H67N7O12 and a molecular weight of 1042.20 g/mol. Its IUPAC name is [4-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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: 155023978
• Molecular Formula: C57H67N7O12
• Molecular Weight: 1042.20 g/mol
• Exact Mass: 1041.48
• IUPAC Name: [4-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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: CCC(C)C(NC(=O)[C@@H]1CCCN1)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(OC)cc6)C[C@H]4CN5)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1
• InChI: InChI=1S/C57H67N7O12/c1-6-33(2)50(61-51(65)42-9-7-20-58-42)52(66)60-37-14-10-34(11-15-37)31-76-56(70)64-44-27-49(47(73-5)25-41(44)54(68)63-32-57(18-19-57)28-45(63)55(64)69)75-22-8-21-74-48-26-43-40(24-46(48)72-4)53(67)62-30-36(23-38(62)29-59-43)35-12-16-39(71-3)17-13-35/h10-17,24-27,30,33,38,42,45,50,55,58-59,69H,6-9,18-23,28-29,31-32H2,1-5H3,(H,60,66)(H,61,65)/t33?,38-,42-,45-,50?,55?/m0/s1
• InChIKey: QLKIMKHKYVBZBH-UERUIOALSA-N
• XLogP: 6.93
• TPSA: 218.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.20
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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 155023978) is [4-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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 CCC(C)C(NC(=O)[C@@H]1CCCN1)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(OC)cc6)C[C@H]4CN5)c(OC)cc3C(=O)N3CC4(CC4)C[C@H]3C2O)cc1.

What is the InChIKey of [4-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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 QLKIMKHKYVBZBH-UERUIOALSA-N. The full InChI is InChI=1S/C57H67N7O12/c1-6-33(2)50(61-51(65)42-9-7-20-58-42)52(66)60-37-14-10-34(11-15-37)31-76-56(70)64-44-27-49(47(73-5)25-41(44)54(68)63-32-57(18-19-57)28-45(63)55(64)69)75-22-8-21-74-48-26-43-40(24-46(48)72-4)53(67)62-30-36(23-38(62)29-59-43)35-12-16-39(71-3)17-13-35/h10-17,24-27,30,33,38,42,45,50,55,58-59,69H,6-9,18-23,28-29,31-32H2,1-5H3,(H,60,66)(H,61,65)/t33?,38-,42-,45-,50?,55?/m0/s1.

What are the key properties of [4-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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 1042.20 g/mol, XLogP of 6.93, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]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 155023978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).