[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C43H56N8O8S — CID 71143304

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 71143304) has the molecular formula C43H56N8O8S and a molecular weight of 845.04 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 71143304
• Molecular Formula: C43H56N8O8S
• Molecular Weight: 845.04 g/mol
• Exact Mass: 844.39
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCS(O)(O)CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H56N8O8S/c1-25(2)35(48-41(54)55)39(52)50-18-6-7-33(50)37-44-22-31(46-37)29-12-8-27(9-13-29)28-10-14-30(15-11-28)32-23-45-38(47-32)34-21-43(16-19-60(57,58)20-17-43)24-51(34)40(53)36(26(3)4)49-42(56)59-5/h8-15,22-23,25-26,33-36,48,57-58H,6-7,16-21,24H2,1-5H3,(H,44,46)(H,45,47)(H,49,56)(H,54,55)/t33-,34?,35-,36-/m0/s1
• InChIKey: NRYDSNYRGFABFU-PRABGMNFSA-N
• XLogP: 7.27
• TPSA: 226.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.04
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 71143304) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CC2(CCS(O)(O)CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is NRYDSNYRGFABFU-PRABGMNFSA-N. The full InChI is InChI=1S/C43H56N8O8S/c1-25(2)35(48-41(54)55)39(52)50-18-6-7-33(50)37-44-22-31(46-37)29-12-8-27(9-13-29)28-10-14-30(15-11-28)32-23-45-38(47-32)34-21-43(16-19-60(57,58)20-17-43)24-51(34)40(53)36(26(3)4)49-42(56)59-5/h8-15,22-23,25-26,33-36,48,57-58H,6-7,16-21,24H2,1-5H3,(H,44,46)(H,45,47)(H,49,56)(H,54,55)/t33-,34?,35-,36-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 845.04 g/mol, XLogP of 7.27, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[8,8-dihydroxy-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8λ4-thia-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 71143304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).