[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

C56H65N5O10 — CID 157270829

About [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 157270829) has the molecular formula C56H65N5O10 and a molecular weight of 968.16 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• PubChem CID: 157270829
• Molecular Formula: C56H65N5O10
• Molecular Weight: 968.16 g/mol
• Exact Mass: 967.47
• IUPAC Name: [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc1)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
• InChI: InChI=1S/C56H65N5O10/c1-32(2)50(57)51(63)58-35(5)46(62)23-36-10-12-37(13-11-36)30-71-55(67)61-44-27-47(34(4)22-43(44)53(65)60-31-56(18-19-56)28-45(60)54(61)66)69-20-7-21-70-49-25-39-16-17-41-24-40(38-14-8-33(3)9-15-38)29-59(41)52(64)42(39)26-48(49)68-6/h8-15,22,25-27,29,32,35,41,45,50,54,66H,7,16-21,23-24,28,30-31,57H2,1-6H3,(H,58,63)/t35-,41+,45-,50-,54?/m0/s1
• InChIKey: NHQMADODIIFWFY-YDVNITPOSA-N
• XLogP: 7.43
• TPSA: 190.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.16
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 157270829) is [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-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-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is COc1cc2c(cc1OCCCOc1cc3c(cc1C)C(=O)N1CC4(CC4)C[C@H]1C(O)N3C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc1)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.

What is the InChIKey of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is NHQMADODIIFWFY-YDVNITPOSA-N. The full InChI is InChI=1S/C56H65N5O10/c1-32(2)50(57)51(63)58-35(5)46(62)23-36-10-12-37(13-11-36)30-71-55(67)61-44-27-47(34(4)22-43(44)53(65)60-31-56(18-19-56)28-45(60)54(61)66)69-20-7-21-70-49-25-39-16-17-41-24-40(38-14-8-33(3)9-15-38)29-59(41)52(64)42(39)26-48(49)68-6/h8-15,22,25-27,29,32,35,41,45,50,54,66H,7,16-21,23-24,28,30-31,57H2,1-6H3,(H,58,63)/t35-,41+,45-,50-,54?/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate has a molecular weight of 968.16 g/mol, XLogP of 7.43, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methyl-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 157270829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).