methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H53N7O7 — CID 162099193

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 162099193) has the molecular formula C43H53N7O7 and a molecular weight of 779.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162099193
• Molecular Formula: C43H53N7O7
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1OC2(CCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H53N7O7/c1-25(2)36(47-41(53)55-5)39(51)49-20-7-9-34(49)32-21-31(23-44-32)29-12-10-27(11-13-29)28-14-16-30(17-15-28)33-24-45-38(46-33)35-22-43(18-8-19-43)57-50(35)40(52)37(26(3)4)48-42(54)56-6/h10-17,23-26,34-37H,7-9,18-22H2,1-6H3,(H,45,46)(H,47,53)(H,48,54)/t34-,35-,36-,37?/m0/s1
• InChIKey: ZEQQZMTYDZKHMF-BPOALKTISA-N
• XLogP: 6.81
• TPSA: 167.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 162099193) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1OC2(CCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZEQQZMTYDZKHMF-BPOALKTISA-N. The full InChI is InChI=1S/C43H53N7O7/c1-25(2)36(47-41(53)55-5)39(51)49-20-7-9-34(49)32-21-31(23-44-32)29-12-10-27(11-13-29)28-14-16-30(17-15-28)33-24-45-38(46-33)35-22-43(18-8-19-43)57-50(35)40(52)37(26(3)4)48-42(54)56-6/h10-17,23-26,34-37H,7-9,18-22H2,1-6H3,(H,45,46)(H,47,53)(H,48,54)/t34-,35-,36-,37?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 779.94 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxa-6-azaspiro[3.4]octan-7-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162099193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).