[(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C44H50N8O7 — CID 67529858

About [(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67529858) has the molecular formula C44H50N8O7 and a molecular weight of 802.93 g/mol. Its IUPAC name is [(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-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-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67529858
• Molecular Formula: C44H50N8O7
• Molecular Weight: 802.93 g/mol
• Exact Mass: 802.38
• IUPAC Name: [(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-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]1c1nc2ccc(-c3cccc(Oc4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C44H50N8O7/c1-21(2)37(49-43(55)58-6)41(53)51-33-16-25(33)18-35(51)39-45-29-12-10-24(15-31(29)47-39)23-8-7-9-27(14-23)59-28-11-13-30-32(20-28)48-40(46-30)36-19-26-17-34(26)52(36)42(54)38(22(3)4)50(5)44(56)57/h7-15,20-22,25-26,33-38H,16-19H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t25-,26+,33+,34+,35-,36-,37-,38-/m0/s1
• InChIKey: NDKPNNUGIAFMKQ-MSSWKBOOSA-N
• XLogP: 7.24
• TPSA: 186.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.93
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-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-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67529858) is [(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-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-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-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-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-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]1c1nc2ccc(-c3cccc(Oc4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]c5c4)c3)cc2[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is NDKPNNUGIAFMKQ-MSSWKBOOSA-N. The full InChI is InChI=1S/C44H50N8O7/c1-21(2)37(49-43(55)58-6)41(53)51-33-16-25(33)18-35(51)39-45-29-12-10-24(15-31(29)47-39)23-8-7-9-27(14-23)59-28-11-13-30-32(20-28)48-40(46-30)36-19-26-17-34(26)52(36)42(54)38(22(3)4)50(5)44(56)57/h7-15,20-22,25-26,33-38H,16-19H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,56,57)/t25-,26+,33+,34+,35-,36-,37-,38-/m0/s1.

What are the key properties of [(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 802.93 g/mol, XLogP of 7.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1R,3S,5R)-3-[6-[3-[2-[(1R,3S,5S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67529858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).