methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H53N7O7S — CID 54761638

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54761638) has the molecular formula C43H53N7O7S and a molecular weight of 812.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 54761638
• Molecular Formula: C43H53N7O7S
• Molecular Weight: 812.01 g/mol
• Exact Mass: 811.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@]2(CCCO2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)s4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H53N7O7S/c1-25(2)35(47-41(53)55-5)39(51)49-19-7-9-32(49)38-45-23-34(58-38)30-16-12-28(13-17-30)27-10-14-29(15-11-27)31-22-44-37(46-31)33-21-43(18-8-20-57-43)24-50(33)40(52)36(26(3)4)48-42(54)56-6/h10-17,22-23,25-26,32-33,35-36H,7-9,18-21,24H2,1-6H3,(H,44,46)(H,47,53)(H,48,54)/t32-,33-,35-,36-,43-/m0/s1
• InChIKey: IXWBJMFNWXXIKE-GAUOKPGVSA-N
• XLogP: 7.11
• TPSA: 168.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.01
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54761638) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@]2(CCCO2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)s4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IXWBJMFNWXXIKE-GAUOKPGVSA-N. The full InChI is InChI=1S/C43H53N7O7S/c1-25(2)35(47-41(53)55-5)39(51)49-19-7-9-32(49)38-45-23-34(58-38)30-16-12-28(13-17-30)27-10-14-29(15-11-27)31-22-44-37(46-31)33-21-43(18-8-20-57-43)24-50(33)40(52)36(26(3)4)48-42(54)56-6/h10-17,22-23,25-26,32-33,35-36H,7-9,18-21,24H2,1-6H3,(H,44,46)(H,47,53)(H,48,54)/t32-,33-,35-,36-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 812.01 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54761638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).