methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C48H48F2N10O7S — CID 144668791

About methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 144668791) has the molecular formula C48H48F2N10O7S and a molecular weight of 947.04 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 144668791
• Molecular Formula: C48H48F2N10O7S
• Molecular Weight: 947.04 g/mol
• Exact Mass: 946.34
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CC67CC6(C7)N5C(=O)C(NC(=O)OC)C(C)(C)F)[nH]4)ccc32)[nH]1
• InChI: InChI=1S/C48H48F2N10O7S/c1-46(2,50)38(57-45(64)66-4)42(62)60-33(16-47-21-48(47,60)22-47)40-52-17-28(55-40)24-9-10-30-26(12-24)14-32-37-27(49)13-25(15-34(37)67-43(59(30)32)35-19-53-41(68-35)23-7-8-23)29-18-51-39(56-29)31-6-5-11-58(31)36(61)20-54-44(63)65-3/h9-10,12-15,17-19,23,31,33,38,43H,5-8,11,16,20-22H2,1-4H3,(H,51,56)(H,52,55)(H,54,63)(H,57,64)/t31-,33-,38?,43?,47?,48?/m0/s1
• InChIKey: RZYFTTLRKZWXER-CDQPLTJHSA-N
• XLogP: 7.80
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.04
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 144668791) is methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cnc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CC67CC6(C7)N5C(=O)C(NC(=O)OC)C(C)(C)F)[nH]4)ccc32)[nH]1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is RZYFTTLRKZWXER-CDQPLTJHSA-N. The full InChI is InChI=1S/C48H48F2N10O7S/c1-46(2,50)38(57-45(64)66-4)42(62)60-33(16-47-21-48(47,60)22-47)40-52-17-28(55-40)24-9-10-30-26(12-24)14-32-37-27(49)13-25(15-34(37)67-43(59(30)32)35-19-53-41(68-35)23-7-8-23)29-18-51-39(56-29)31-6-5-11-58(31)36(61)20-54-44(63)65-3/h9-10,12-15,17-19,23,31,33,38,43H,5-8,11,16,20-22H2,1-4H3,(H,51,56)(H,52,55)(H,54,63)(H,57,64)/t31-,33-,38?,43?,47?,48?/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 947.04 g/mol, XLogP of 7.80, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-10-[2-[(3S)-2-[3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azatricyclo[3.1.1.01,5]heptan-3-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 144668791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).