[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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

C60H71Cl3N8O14 — CID 142550707

About [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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 142550707) has the molecular formula C60H71Cl3N8O14 and a molecular weight of 1234.63 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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: 142550707
• Molecular Formula: C60H71Cl3N8O14
• Molecular Weight: 1234.63 g/mol
• Exact Mass: 1232.42
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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](CCCCNC(=O)OCC(Cl)(Cl)Cl)NC(=O)[C@@H](N)C(C)C)cc5)cc4NC[C@@H]3C2)cc1
• InChI: InChI=1S/C60H71Cl3N8O14/c1-34(2)51(64)53(73)68-43(9-6-7-20-65-57(77)85-33-60(61,62)63)52(72)67-38-14-10-35(11-15-38)31-84-58(78)71-45-27-50(48(81-5)25-42(45)55(75)70-32-59(18-19-59)28-46(70)56(71)76)83-22-8-21-82-49-26-44-41(24-47(49)80-4)54(74)69-30-37(23-39(69)29-66-44)36-12-16-40(79-3)17-13-36/h10-17,24-27,30,34,39,43,46,51,56,66,76H,6-9,18-23,28-29,31-33,64H2,1-5H3,(H,65,77)(H,67,72)(H,68,73)/t39-,43-,46-,51-,56?/m0/s1
• InChIKey: JKUPSDHXPVXURT-MFTXANJYSA-N
• XLogP: 8.38
• TPSA: 271.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1234.63
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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 142550707) is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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](CCCCNC(=O)OCC(Cl)(Cl)Cl)NC(=O)[C@@H](N)C(C)C)cc5)cc4NC[C@@H]3C2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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 JKUPSDHXPVXURT-MFTXANJYSA-N. The full InChI is InChI=1S/C60H71Cl3N8O14/c1-34(2)51(64)53(73)68-43(9-6-7-20-65-57(77)85-33-60(61,62)63)52(72)67-38-14-10-35(11-15-38)31-84-58(78)71-45-27-50(48(81-5)25-42(45)55(75)70-32-59(18-19-59)28-46(70)56(71)76)83-22-8-21-82-49-26-44-41(24-47(49)80-4)54(74)69-30-37(23-39(69)29-66-44)36-12-16-40(79-3)17-13-36/h10-17,24-27,30,34,39,43,46,51,56,66,76H,6-9,18-23,28-29,31-33,64H2,1-5H3,(H,65,77)(H,67,72)(H,68,73)/t39-,43-,46-,51-,56?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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 1234.63 g/mol, XLogP of 8.38, 23 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(2,2,2-trichloroethoxycarbonylamino)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 142550707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).