[(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C46H60N8O6 — CID 66991540

About [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 66991540) has the molecular formula C46H60N8O6 and a molecular weight of 821.04 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 66991540
• Molecular Formula: C46H60N8O6
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.46
• IUPAC Name: [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)O)C(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)(C)C)C(C)C
• InChI: InChI=1S/C46H60N8O6/c1-25(2)35(51-43(57)60-12)41(55)52-37(45(5,6)7)39-48-24-34(50-39)32-20-19-30-21-29(17-18-31(30)22-32)27-13-15-28(16-14-27)33-23-47-40(49-33)38(46(8,9)10)53-42(56)36(26(3)4)54(11)44(58)59/h13-26,35-38H,1-12H3,(H,47,49)(H,48,50)(H,51,57)(H,52,55)(H,53,56)(H,58,59)/t35-,36-,37+,38+/m0/s1
• InChIKey: JYWJCOZHJKNWSC-CDBYGCFJSA-N
• XLogP: 8.71
• TPSA: 194.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 66991540) is [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N[C@H](c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)O)C(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1)C(C)(C)C)C(C)C.

What is the InChIKey of [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is JYWJCOZHJKNWSC-CDBYGCFJSA-N. The full InChI is InChI=1S/C46H60N8O6/c1-25(2)35(51-43(57)60-12)41(55)52-37(45(5,6)7)39-48-24-34(50-39)32-20-19-30-21-29(17-18-31(30)22-32)27-13-15-28(16-14-27)33-23-47-40(49-33)38(46(8,9)10)53-42(56)36(26(3)4)54(11)44(58)59/h13-26,35-38H,1-12H3,(H,47,49)(H,48,50)(H,51,57)(H,52,55)(H,53,56)(H,58,59)/t35-,36-,37+,38+/m0/s1.

What are the key properties of [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 821.04 g/mol, XLogP of 8.71, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-1-[5-[4-[6-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66991540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).