methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H54F2N10O7S — CID 126513163

About methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126513163) has the molecular formula C49H54F2N10O7S and a molecular weight of 965.10 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126513163
• Molecular Formula: C49H54F2N10O7S
• Molecular Weight: 965.10 g/mol
• Exact Mass: 964.39
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(c3cnc(C4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C
• InChI: InChI=1S/C49H54F2N10O7S/c1-23(2)39(57-48(64)66-5)45(62)59-15-7-9-33(59)42-52-20-30(55-42)26-13-14-32-28(17-26)38(51)41-37-29(50)18-27(19-35(37)68-47(61(32)41)36-22-54-44(69-36)25-11-12-25)31-21-53-43(56-31)34-10-8-16-60(34)46(63)40(24(3)4)58-49(65)67-6/h13-14,17-25,33-34,39-40,47H,7-12,15-16H2,1-6H3,(H,52,55)(H,53,56)(H,57,64)(H,58,65)/t33-,34?,39?,40-,47?/m0/s1
• InChIKey: PPCGMUKFSRNYDL-MMXKZVHHSA-N
• XLogP: 8.73
• 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	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126513163) is methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)c(F)c2n3C(c3cnc(C4CC4)s3)Oc3cc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

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

What are the key properties of methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-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 8.73, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-3-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126513163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).