methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

C44H53N7O8 — CID 58566053

About methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 58566053) has the molecular formula C44H53N7O8 and a molecular weight of 807.95 g/mol. Its IUPAC name is methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 58566053
• Molecular Formula: C44H53N7O8
• Molecular Weight: 807.95 g/mol
• Exact Mass: 807.40
• IUPAC Name: methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)CC(C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c5c4OCO5)cc3)[nH]1)C2)C(C)C
• InChI: InChI=1S/C44H53N7O8/c1-24(2)31(18-35(52)56-5)40(53)51-22-26-15-16-44(51,19-26)42-46-20-32(48-42)28-11-9-27(10-12-28)29-13-14-30(38-37(29)58-23-59-38)33-21-45-39(47-33)34-8-7-17-50(34)41(54)36(25(3)4)49-43(55)57-6/h9-14,20-21,24-26,31,34,36H,7-8,15-19,22-23H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)/t26?,31?,34-,36-,44?/m0/s1
• InChIKey: UDWOIFOCJSGQHH-ZFTHOJRYSA-N
• XLogP: 6.58
• TPSA: 181.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.95
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 58566053) is methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is COC(=O)CC(C(=O)N1CC2CCC1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c5c4OCO5)cc3)[nH]1)C2)C(C)C.

What is the InChIKey of methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is UDWOIFOCJSGQHH-ZFTHOJRYSA-N. The full InChI is InChI=1S/C44H53N7O8/c1-24(2)31(18-35(52)56-5)40(53)51-22-26-15-16-44(51,19-26)42-46-20-32(48-42)28-11-9-27(10-12-28)29-13-14-30(38-37(29)58-23-59-38)33-21-45-39(47-33)34-8-7-17-50(34)41(54)36(25(3)4)49-43(55)57-6/h9-14,20-21,24-26,31,34,36H,7-8,15-19,22-23H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)/t26?,31?,34-,36-,44?/m0/s1.

What are the key properties of methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 807.95 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[1-[5-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58566053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).