methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate

C55H63FN10O9S — CID 126513210

About methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate

methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate (PubChem CID 126513210) has the molecular formula C55H63FN10O9S and a molecular weight of 1059.23 g/mol. Its IUPAC name is methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate
• PubChem CID: 126513210
• Molecular Formula: C55H63FN10O9S
• Molecular Weight: 1059.23 g/mol
• Exact Mass: 1058.45
• IUPAC Name: methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(CC(C)C)s2)n2c-3cc3cc(-c4cnc([C@@]5(O)CC6=C[C@H]6N5C(=O)C(NC(=O)OC)C5CCOC(C)(C)C5)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C55H63FN10O9S/c1-27(2)16-43-57-26-42(76-43)50-65-37-12-11-29(35-25-59-51(61-35)55(71)23-33-20-39(33)66(55)49(68)46(63-53(70)73-8)30-13-15-74-54(5,6)22-30)17-32(37)19-40(65)44-34(56)18-31(21-41(44)75-50)36-24-58-47(60-36)38-10-9-14-64(38)48(67)45(28(3)4)62-52(69)72-7/h11-12,17-21,24-28,30,38-39,45-46,50,71H,9-10,13-16,22-23H2,1-8H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t30?,38-,39+,45?,46?,50?,55-/m0/s1
• InChIKey: NILLMGMMDMJONM-FAYSAWDCSA-N
• XLogP: 8.48
• TPSA: 231.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.23
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate (CID 126513210) is methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(CC(C)C)s2)n2c-3cc3cc(-c4cnc([C@@]5(O)CC6=C[C@H]6N5C(=O)C(NC(=O)OC)C5CCOC(C)(C)C5)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate?

The InChIKey is NILLMGMMDMJONM-FAYSAWDCSA-N. The full InChI is InChI=1S/C55H63FN10O9S/c1-27(2)16-43-57-26-42(76-43)50-65-37-12-11-29(35-25-59-51(61-35)55(71)23-33-20-39(33)66(55)49(68)46(63-53(70)73-8)30-13-15-74-54(5,6)22-30)17-32(37)19-40(65)44-34(56)18-31(21-41(44)75-50)36-24-58-47(60-36)38-10-9-14-64(38)48(67)45(28(3)4)62-52(69)72-7/h11-12,17-21,24-28,30,38-39,45-46,50,71H,9-10,13-16,22-23H2,1-8H3,(H,58,60)(H,59,61)(H,62,69)(H,63,70)/t30?,38-,39+,45?,46?,50?,55-/m0/s1.

What are the key properties of methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate?

methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate has a molecular weight of 1059.23 g/mol, XLogP of 8.48, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(1R,3S)-3-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-hydroxy-2-azabicyclo[3.1.0]hex-5-en-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 126513210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).