methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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

C50H54F3N9O7S — CID 77106893

About methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 77106893) has the molecular formula C50H54F3N9O7S and a molecular weight of 982.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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: 77106893
• Molecular Formula: C50H54F3N9O7S
• Molecular Weight: 982.10 g/mol
• Exact Mass: 981.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=O)[C@H](NC(=O)OC)C(C)(C)F)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C50H54F3N9O7S/c1-24(2)41(58-48(65)67-5)45(63)60-15-7-8-34(60)43-54-22-32(57-43)27-17-30(52)40-35-18-28-16-26(11-12-33(28)62(35)47(69-37(40)19-27)39-14-13-38(70-39)25-9-10-25)31-21-55-44(56-31)36-20-29(51)23-61(36)46(64)42(50(3,4)53)59-49(66)68-6/h11-14,16-19,21-22,24-25,29,34,36,41-42,47H,7-10,15,20,23H2,1-6H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t29-,34+,36+,41+,42+,47?/m1/s1
• InChIKey: QVEYZAQNNCIDGP-AEKODKBVSA-N
• XLogP: 9.23
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.10
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 77106893) is methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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(c2ccc(C4CC4)s2)n2c-3cc3cc(-c4cnc([C@@H]5C[C@@H](F)CN5C(=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-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 QVEYZAQNNCIDGP-AEKODKBVSA-N. The full InChI is InChI=1S/C50H54F3N9O7S/c1-24(2)41(58-48(65)67-5)45(63)60-15-7-8-34(60)43-54-22-32(57-43)27-17-30(52)40-35-18-28-16-26(11-12-33(28)62(35)47(69-37(40)19-27)39-14-13-38(70-39)25-9-10-25)31-21-55-44(56-31)36-20-29(51)23-61(36)46(64)42(50(3,4)53)59-49(66)68-6/h11-14,16-19,21-22,24-25,29,34,36,41-42,47H,7-10,15,20,23H2,1-6H3,(H,54,57)(H,55,56)(H,58,65)(H,59,66)/t29-,34+,36+,41+,42+,47?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 982.10 g/mol, XLogP of 9.23, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S,4R)-4-fluoro-1-[(2S)-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 77106893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).