methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H56F2N8O8 — CID 66588074

About methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66588074) has the molecular formula C46H56F2N8O8 and a molecular weight of 887.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 66588074
• Molecular Formula: C46H56F2N8O8
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCCO2)CC1c1ncc(-c2ccc3c(c2)C(C)(C)c2cc(F)c(-c4cnc([C@@H]5CC(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C
• InChI: InChI=1S/C46H56F2N8O8/c1-23(2)37(53-43(59)61-7)41(57)55-21-26(47)15-33(55)39-50-20-32(52-39)27-16-36-29(17-30(27)48)45(5,6)28-14-25(10-11-35(28)64-36)31-19-49-40(51-31)34-18-46(12-9-13-63-46)22-56(34)42(58)38(24(3)4)54-44(60)62-8/h10-11,14,16-17,19-20,23-24,26,33-34,37-38H,9,12-13,15,18,21-22H2,1-8H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26?,33-,34?,37-,38-,46?/m0/s1
• InChIKey: CSYVZFWFERGTKD-OWGWBTFDSA-N
• XLogP: 7.23
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66588074) is methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCCO2)CC1c1ncc(-c2ccc3c(c2)C(C)(C)c2cc(F)c(-c4cnc([C@@H]5CC(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CSYVZFWFERGTKD-OWGWBTFDSA-N. The full InChI is InChI=1S/C46H56F2N8O8/c1-23(2)37(53-43(59)61-7)41(57)55-21-26(47)15-33(55)39-50-20-32(52-39)27-16-36-29(17-30(27)48)45(5,6)28-14-25(10-11-35(28)64-36)31-19-49-40(51-31)34-18-46(12-9-13-63-46)22-56(34)42(58)38(24(3)4)54-44(60)62-8/h10-11,14,16-17,19-20,23-24,26,33-34,37-38H,9,12-13,15,18,21-22H2,1-8H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26?,33-,34?,37-,38-,46?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 887.00 g/mol, XLogP of 7.23, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-4-fluoro-2-[5-[2-fluoro-7-[2-[7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]-9,9-dimethylxanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66588074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).