methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H58FN9O7 — CID 90225660

About methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90225660) has the molecular formula C48H58FN9O7 and a molecular weight of 892.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90225660
• Molecular Formula: C48H58FN9O7
• Molecular Weight: 892.05 g/mol
• Exact Mass: 891.44
• IUPAC Name: methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](F)CC1c1ncc(-c2ccc3c(c2)OCC2(CCC2)Cn2c-3cc3cc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C48H58FN9O7/c1-26(2)41(54-40(60)23-59)45(61)56-15-6-8-36(56)43-50-20-33(52-43)28-10-12-35-30(16-28)17-37-32-11-9-29(18-39(32)65-25-48(13-7-14-48)24-58(35)37)34-21-51-44(53-34)38-19-31(49)22-57(38)46(62)42(27(3)4)55-47(63)64-5/h9-12,16-18,20-21,26-27,31,36,38,41-42,59H,6-8,13-15,19,22-25H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,63)/t31-,36+,38?,41-,42-/m0/s1
• InChIKey: VRYZTCVVXBNNKR-LOGQYWCMSA-N
• XLogP: 6.44
• TPSA: 199.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.05
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90225660) is methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-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-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](F)CC1c1ncc(-c2ccc3c(c2)OCC2(CCC2)Cn2c-3cc3cc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VRYZTCVVXBNNKR-LOGQYWCMSA-N. The full InChI is InChI=1S/C48H58FN9O7/c1-26(2)41(54-40(60)23-59)45(61)56-15-6-8-36(56)43-50-20-33(52-43)28-10-12-35-30(16-28)17-37-32-11-9-29(18-39(32)65-25-48(13-7-14-48)24-58(35)37)34-21-51-44(53-34)38-19-31(49)22-57(38)46(62)42(27(3)4)55-47(63)64-5/h9-12,16-18,20-21,26-27,31,36,38,41-42,59H,6-8,13-15,19,22-25H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,63)/t31-,36+,38?,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 892.05 g/mol, XLogP of 6.44, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(4S)-4-fluoro-2-[5-[16-[2-[(2R)-1-[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10,1'-cyclobutane]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90225660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).