[(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C45H54N8O6 — CID 67048317

About [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67048317) has the molecular formula C45H54N8O6 and a molecular weight of 802.98 g/mol. Its IUPAC name is [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67048317
• Molecular Formula: C45H54N8O6
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.42
• IUPAC Name: [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc([C@@H]3C[C@H]3c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H54N8O6/c1-22(2)38(50-44(56)59-6)42(54)52-34-15-28(34)17-36(52)40-46-20-32(48-40)26-11-7-24(8-12-26)30-19-31(30)25-9-13-27(14-10-25)33-21-47-41(49-33)37-18-29-16-35(29)53(37)43(55)39(23(3)4)51(5)45(57)58/h7-14,20-23,28-31,34-39H,15-19H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,57,58)/t28-,29-,30+,31+,34-,35-,36+,37+,38+,39+/m1/s1
• InChIKey: LYYJAQXGGLZPNY-LNPLLESESA-N
• XLogP: 7.08
• TPSA: 176.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67048317) is [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc([C@@H]3C[C@H]3c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is LYYJAQXGGLZPNY-LNPLLESESA-N. The full InChI is InChI=1S/C45H54N8O6/c1-22(2)38(50-44(56)59-6)42(54)52-34-15-28(34)17-36(52)40-46-20-32(48-40)26-11-7-24(8-12-26)30-19-31(30)25-9-13-27(14-10-25)33-21-47-41(49-33)37-18-29-16-35(29)53(37)43(55)39(23(3)4)51(5)45(57)58/h7-14,20-23,28-31,34-39H,15-19H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,57,58)/t28-,29-,30+,31+,34-,35-,36+,37+,38+,39+/m1/s1.

What are the key properties of [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 802.98 g/mol, XLogP of 7.08, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1R,3S,5R)-3-[5-[4-[(1R,2R)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67048317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).