methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H52N8O6 — CID 164612797

About methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 164612797) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 164612797
• Molecular Formula: C42H52N8O6
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.40
• IUPAC Name: methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H]7CCC[C@@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C42H52N8O6/c1-25(2)36(47-41(53)54-5)40(52)49-24-42(55-19-20-56-42)21-35(49)38-44-23-32(46-38)29-15-11-27(12-16-29)26-9-13-28(14-10-26)31-22-43-37(45-31)33-18-17-30-7-6-8-34(48(3)4)39(51)50(30)33/h9-16,22-23,25,30,33-36H,6-8,17-21,24H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)/t30-,33-,34+,35-,36-/m0/s1
• InChIKey: QDQIKOGMHYKXFS-BYXMDVHJSA-N
• XLogP: 5.68
• TPSA: 158.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 164612797) is methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H]7CCC[C@@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QDQIKOGMHYKXFS-BYXMDVHJSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-25(2)36(47-41(53)54-5)40(52)49-24-42(55-19-20-56-42)21-35(49)38-44-23-32(46-38)29-15-11-27(12-16-29)26-9-13-28(14-10-26)31-22-43-37(45-31)33-18-17-30-7-6-8-34(48(3)4)39(51)50(30)33/h9-16,22-23,25,30,33-36H,6-8,17-21,24H2,1-5H3,(H,43,45)(H,44,46)(H,47,53)/t30-,33-,34+,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.93 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(8S)-8-[5-[4-[4-[2-[(3S,6R,9aS)-6-(dimethylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 164612797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).