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

C47H55N9O6 — CID 56646108

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

methyl N-[(2S)-1-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56646108) has the molecular formula C47H55N9O6 and a molecular weight of 842.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-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-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56646108
• Molecular Formula: C47H55N9O6
• Molecular Weight: 842.01 g/mol
• Exact Mass: 841.43
• IUPAC Name: methyl N-[(2S)-1-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-yl]-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)N1C[C@H]2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@]67CC[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5ncccc45)cc3)[nH]1)C2)C(C)C
• InChI: InChI=1S/C47H55N9O6/c1-26(2)37(53-44(59)61-5)40(57)55-24-28-15-17-46(55,20-28)42-49-22-35(51-42)31-11-9-30(10-12-31)32-13-14-34(39-33(32)8-7-19-48-39)36-23-50-43(52-36)47-18-16-29(21-47)25-56(47)41(58)38(27(3)4)54-45(60)62-6/h7-14,19,22-23,26-29,37-38H,15-18,20-21,24-25H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t28-,29-,37-,38-,46?,47+/m0/s1
• InChIKey: IURNLGUVNANTTR-JNOVJCFESA-N
• XLogP: 7.12
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.01
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-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-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56646108) is methyl N-[(2S)-1-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-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-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-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-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-yl]-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)N1C[C@H]2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@]67CC[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5ncccc45)cc3)[nH]1)C2)C(C)C.

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

The InChIKey is IURNLGUVNANTTR-JNOVJCFESA-N. The full InChI is InChI=1S/C47H55N9O6/c1-26(2)37(53-44(59)61-5)40(57)55-24-28-15-17-46(55,20-28)42-49-22-35(51-42)31-11-9-30(10-12-31)32-13-14-34(39-33(32)8-7-19-48-39)36-23-50-43(52-36)47-18-16-29(21-47)25-56(47)41(58)38(27(3)4)54-45(60)62-6/h7-14,19,22-23,26-29,37-38H,15-18,20-21,24-25H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t28-,29-,37-,38-,46?,47+/m0/s1.

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

methyl N-[(2S)-1-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-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 842.01 g/mol, XLogP of 7.12, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,4S)-1-[5-[5-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]phenyl]quinolin-8-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 56646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).