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

C54H63FN10O8S — CID 118535272

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

methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 118535272) has the molecular formula C54H63FN10O8S and a molecular weight of 1031.22 g/mol. Its IUPAC name is methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 118535272
• Molecular Formula: C54H63FN10O8S
• Molecular Weight: 1031.22 g/mol
• Exact Mass: 1030.45
• IUPAC Name: methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(C4(C)CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C54H63FN10O8S/c1-27(2)44(61-52(68)70-6)48(66)63-16-8-10-38(63)47-57-25-36(60-47)31-21-34(55)43-40-22-32-20-30(12-13-37(32)65(40)50(73-41(43)23-31)42-26-58-51(74-42)54(5)14-15-54)35-24-56-46(59-35)39-11-9-17-64(39)49(67)45(62-53(69)71-7)33-18-28(3)72-29(4)19-33/h12-13,20-29,33,38-39,44-45,50H,8-11,14-19H2,1-7H3,(H,56,59)(H,57,60)(H,61,68)(H,62,69)/t28-,29+,33?,38-,39-,44-,45?,50?/m0/s1
• InChIKey: GABXXEJVWLEDPM-RJDBUKKESA-N
• XLogP: 9.31
• TPSA: 210.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.22
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 118535272) is methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3cnc(C4(C)CC4)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.

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

The InChIKey is GABXXEJVWLEDPM-RJDBUKKESA-N. The full InChI is InChI=1S/C54H63FN10O8S/c1-27(2)44(61-52(68)70-6)48(66)63-16-8-10-38(63)47-57-25-36(60-47)31-21-34(55)43-40-22-32-20-30(12-13-37(32)65(40)50(73-41(43)23-31)42-26-58-51(74-42)54(5)14-15-54)35-24-56-46(59-35)39-11-9-17-64(39)49(67)45(62-53(69)71-7)33-18-28(3)72-29(4)19-33/h12-13,20-29,33,38-39,44-45,50H,8-11,14-19H2,1-7H3,(H,56,59)(H,57,60)(H,61,68)(H,62,69)/t28-,29+,33?,38-,39-,44-,45?,50?/m0/s1.

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

methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1031.22 g/mol, XLogP of 9.31, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[2-(1-methylcyclopropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 118535272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).