methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate

C46H59N7O5 — CID 158117411

About methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate

methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate (PubChem CID 158117411) has the molecular formula C46H59N7O5 and a molecular weight of 790.02 g/mol. Its IUPAC name is methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate
• PubChem CID: 158117411
• Molecular Formula: C46H59N7O5
• Molecular Weight: 790.02 g/mol
• Exact Mass: 789.46
• IUPAC Name: methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(C)C)C(C)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(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)cc2)C1
• InChI: InChI=1S/C46H59N7O5/c1-25(2)39(50-45(55)57-6)27(5)52-35-18-16-32(20-35)41(52)37-22-34(23-47-37)30-10-8-28(9-11-30)29-12-14-31(15-13-29)38-24-48-43(49-38)42-33-17-19-36(21-33)53(42)44(54)40(26(3)4)51-46(56)58-7/h8-15,23-27,32-33,35-36,39-42H,16-22H2,1-7H3,(H,48,49)(H,50,55)(H,51,56)/t27?,32-,33-,35+,36+,39-,40-,41-,42-/m0/s1
• InChIKey: BPUAYLBDZADPRW-CQVNPUKMSA-N
• XLogP: 7.98
• TPSA: 141.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.02
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate?

The IUPAC name of methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate (CID 158117411) is methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(C)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=NC=C(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)cc2)C1.

What is the InChIKey of methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate?

The InChIKey is BPUAYLBDZADPRW-CQVNPUKMSA-N. The full InChI is InChI=1S/C46H59N7O5/c1-25(2)39(50-45(55)57-6)27(5)52-35-18-16-32(20-35)41(52)37-22-34(23-47-37)30-10-8-28(9-11-30)29-12-14-31(15-13-29)38-24-48-43(49-38)42-33-17-19-36(21-33)53(42)44(54)40(26(3)4)51-46(56)58-7/h8-15,23-27,32-33,35-36,39-42H,16-22H2,1-7H3,(H,48,49)(H,50,55)(H,51,56)/t27?,32-,33-,35+,36+,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate?

methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate has a molecular weight of 790.02 g/mol, XLogP of 7.98, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-2-[(1R,3S,4S)-3-[4-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 158117411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).