methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H60N8O6 — CID 56646723

About methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56646723) has the molecular formula C48H60N8O6 and a molecular weight of 845.06 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 56646723
• Molecular Formula: C48H60N8O6
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.46
• IUPAC Name: methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C56CC[C@H](CN5C(=O)[C@H](NC(=O)OC)C(C)C)C6)[nH]4)c4c3CCC4)c3c2CCC3)[nH]1)C(C)C
• InChI: InChI=1S/C48H60N8O6/c1-26(2)40(53-46(59)61-5)43(57)55-21-9-14-39(55)42-49-23-37(51-42)35-17-15-33(29-10-7-12-31(29)35)34-16-18-36(32-13-8-11-30(32)34)38-24-50-45(52-38)48-20-19-28(22-48)25-56(48)44(58)41(27(3)4)54-47(60)62-6/h15-18,23-24,26-28,39-41H,7-14,19-22,25H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t28-,39+,40+,41+,48?/m0/s1
• InChIKey: AYPMCOJVRZZNMR-YYMNEVFDSA-N
• XLogP: 7.37
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56646723) is methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C56CC[C@H](CN5C(=O)[C@H](NC(=O)OC)C(C)C)C6)[nH]4)c4c3CCC4)c3c2CCC3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AYPMCOJVRZZNMR-YYMNEVFDSA-N. The full InChI is InChI=1S/C48H60N8O6/c1-26(2)40(53-46(59)61-5)43(57)55-21-9-14-39(55)42-49-23-37(51-42)35-17-15-33(29-10-7-12-31(29)35)34-16-18-36(32-13-8-11-30(32)34)38-24-50-45(52-38)48-20-19-28(22-48)25-56(48)44(58)41(27(3)4)54-47(60)62-6/h15-18,23-24,26-28,39-41H,7-14,19-22,25H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t28-,39+,40+,41+,48?/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 845.06 g/mol, XLogP of 7.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2R)-2-[5-[7-[7-[2-[(4S)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56646723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).