methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H62N8O5 — CID 70640741

About methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70640741) has the molecular formula C49H62N8O5 and a molecular weight of 843.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-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-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70640741
• Molecular Formula: C49H62N8O5
• Molecular Weight: 843.09 g/mol
• Exact Mass: 842.48
• IUPAC Name: methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(N[C@H](C(=O)N1C[C@@H]2CC[C@@]1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@]67CC[C@@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5c4CCCC5)cc3)[nH]1)C2)C(C)C)OC
• InChI: InChI=1S/C49H62N8O5/c1-28(2)41(52-30(5)61-6)43(58)56-26-31-18-20-48(56,22-31)45-50-24-39(53-45)34-14-12-33(13-15-34)35-16-17-38(37-11-9-8-10-36(35)37)40-25-51-46(54-40)49-21-19-32(23-49)27-57(49)44(59)42(29(3)4)55-47(60)62-7/h12-17,24-25,28-29,31-32,41-42,52H,5,8-11,18-23,26-27H2,1-4,6-7H3,(H,50,53)(H,51,54)(H,55,60)/t31-,32-,41+,42+,48+,49+/m1/s1
• InChIKey: QWMLJMMSGHOOFS-GDNPPEEFSA-N
• XLogP: 7.80
• TPSA: 157.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-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-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70640741) is methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-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-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-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-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N[C@H](C(=O)N1C[C@@H]2CC[C@@]1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@]67CC[C@@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5c4CCCC5)cc3)[nH]1)C2)C(C)C)OC.

What is the InChIKey of methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QWMLJMMSGHOOFS-GDNPPEEFSA-N. The full InChI is InChI=1S/C49H62N8O5/c1-28(2)41(52-30(5)61-6)43(58)56-26-31-18-20-48(56,22-31)45-50-24-39(53-45)34-14-12-33(13-15-34)35-16-17-38(37-11-9-8-10-36(35)37)40-25-51-46(54-40)49-21-19-32(23-49)27-57(49)44(59)42(29(3)4)55-47(60)62-7/h12-17,24-25,28-29,31-32,41-42,52H,5,8-11,18-23,26-27H2,1-4,6-7H3,(H,50,53)(H,51,54)(H,55,60)/t31-,32-,41+,42+,48+,49+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 843.09 g/mol, XLogP of 7.80, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[4-[2-[(1S,4R)-2-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).