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

C49H54F2N10O7S — CID 77105423

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

methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77105423) has the molecular formula C49H54F2N10O7S and a molecular weight of 965.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-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)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77105423
• Molecular Formula: C49H54F2N10O7S
• Molecular Weight: 965.10 g/mol
• Exact Mass: 964.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ncc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)(C)F)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C49H54F2N10O7S/c1-24(2)39(57-47(64)66-5)44(62)59-15-7-9-33(59)41-53-22-31(56-41)27-18-29(50)38-35-19-28-17-26(13-14-32(28)61(35)46(68-36(38)20-27)43-54-23-37(69-43)25-11-12-25)30-21-52-42(55-30)34-10-8-16-60(34)45(63)40(49(3,4)51)58-48(65)67-6/h13-14,17-25,33-34,39-40,46H,7-12,15-16H2,1-6H3,(H,52,55)(H,53,56)(H,57,64)(H,58,65)/t33-,34-,39-,40+,46?/m0/s1
• InChIKey: COWDZBOLTHCRKK-YTOGJVEMSA-N
• XLogP: 8.68
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.10
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-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)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77105423) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-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)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-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)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ncc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)(C)F)[nH]4)ccc32)[nH]1)C(C)C.

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

The InChIKey is COWDZBOLTHCRKK-YTOGJVEMSA-N. The full InChI is InChI=1S/C49H54F2N10O7S/c1-24(2)39(57-47(64)66-5)44(62)59-15-7-9-33(59)41-53-22-31(56-41)27-18-29(50)38-35-19-28-17-26(13-14-32(28)61(35)46(68-36(38)20-27)43-54-23-37(69-43)25-11-12-25)30-21-52-42(55-30)34-10-8-16-60(34)45(63)40(49(3,4)51)58-48(65)67-6/h13-14,17-25,33-34,39-40,46H,7-12,15-16H2,1-6H3,(H,52,55)(H,53,56)(H,57,64)(H,58,65)/t33-,34-,39-,40+,46?/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 965.10 g/mol, XLogP of 8.68, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropyl-1,3-thiazol-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2R)-3-fluoro-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77105423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).