[(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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

C43H55N9O6 — CID 71143190

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 71143190) has the molecular formula C43H55N9O6 and a molecular weight of 793.97 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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: 71143190
• Molecular Formula: C43H55N9O6
• Molecular Weight: 793.97 g/mol
• Exact Mass: 793.43
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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(CCNCC2)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/C43H55N9O6/c1-25(2)35(49-41(55)56)39(53)51-20-6-7-33(51)37-45-22-31(47-37)29-12-8-27(9-13-29)28-10-14-30(15-11-28)32-23-46-38(48-32)34-21-43(16-18-44-19-17-43)24-52(34)40(54)36(26(3)4)50-42(57)58-5/h8-15,22-23,25-26,33-36,44,49H,6-7,16-21,24H2,1-5H3,(H,45,47)(H,46,48)(H,50,57)(H,55,56)/t33-,34?,35-,36-/m0/s1
• InChIKey: WLWRUMPUMCDIJB-PRABGMNFSA-N
• XLogP: 6.11
• TPSA: 197.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.97
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 71143190) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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(CCNCC2)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-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 WLWRUMPUMCDIJB-PRABGMNFSA-N. The full InChI is InChI=1S/C43H55N9O6/c1-25(2)35(49-41(55)56)39(53)51-20-6-7-33(51)37-45-22-31(47-37)29-12-8-27(9-13-29)28-10-14-30(15-11-28)32-23-46-38(48-32)34-21-43(16-18-44-19-17-43)24-52(34)40(54)36(26(3)4)50-42(57)58-5/h8-15,22-23,25-26,33-36,44,49H,6-7,16-21,24H2,1-5H3,(H,45,47)(H,46,48)(H,50,57)(H,55,56)/t33-,34?,35-,36-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 793.97 g/mol, XLogP of 6.11, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[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 71143190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).