methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H62N8O6 — CID 90053732

About methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90053732) has the molecular formula C50H62N8O6 and a molecular weight of 871.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90053732
• Molecular Formula: C50H62N8O6
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.48
• IUPAC Name: methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3CC2)[nH]1)C(C)C
• InChI: InChI=1S/C50H62N8O6/c1-25(2)41(55-49(61)63-5)47(59)57-33-17-15-31(21-33)43(57)45-51-23-37(53-45)28-9-7-27(8-10-28)35-19-20-36(40-30-13-11-29(12-14-30)39(35)40)38-24-52-46(54-38)44-32-16-18-34(22-32)58(44)48(60)42(26(3)4)56-50(62)64-6/h7-10,19-20,23-26,29-34,41-44H,11-18,21-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t29?,30?,31-,32-,33+,34?,41-,42-,43-,44-/m0/s1
• InChIKey: BDVXXWBGAWZDNZ-BXFWFYNDSA-N
• XLogP: 8.75
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90053732) is methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c3c2C2CCC3CC2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BDVXXWBGAWZDNZ-BXFWFYNDSA-N. The full InChI is InChI=1S/C50H62N8O6/c1-25(2)41(55-49(61)63-5)47(59)57-33-17-15-31(21-33)43(57)45-51-23-37(53-45)28-9-7-27(8-10-28)35-19-20-36(40-30-13-11-29(12-14-30)39(35)40)38-24-52-46(54-38)44-32-16-18-34(22-32)58(44)48(60)42(26(3)4)56-50(62)64-6/h7-10,19-20,23-26,29-34,41-44H,11-18,21-22H2,1-6H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t29?,30?,31-,32-,33+,34?,41-,42-,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 871.10 g/mol, XLogP of 8.75, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S,4S)-3-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90053732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).