methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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

C47H50F4N10O7S — CID 126513075

About methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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 126513075) has the molecular formula C47H50F4N10O7S and a molecular weight of 975.04 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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: 126513075
• Molecular Formula: C47H50F4N10O7S
• Molecular Weight: 975.04 g/mol
• Exact Mass: 974.35
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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(-c2cc(F)c3c(c2)OC(c2nc(C(F)(F)F)cs2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C47H50F4N10O7S/c1-22(2)37(57-45(64)66-5)42(62)59-13-7-9-31(59)39-52-19-28(54-39)24-11-12-30-26(15-24)17-33-36-27(48)16-25(18-34(36)68-44(61(30)33)41-56-35(21-69-41)47(49,50)51)29-20-53-40(55-29)32-10-8-14-60(32)43(63)38(23(3)4)58-46(65)67-6/h11-12,15-23,31-32,37-38,44H,7-10,13-14H2,1-6H3,(H,52,54)(H,53,55)(H,57,64)(H,58,65)/t31-,32-,37?,38?,44?/m0/s1
• InChIKey: AORNFUUVTZRNQH-KBNLRWADSA-N
• XLogP: 8.73
• TPSA: 201.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.04
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-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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 126513075) is methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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(-c2cc(F)c3c(c2)OC(c2nc(C(F)(F)F)cs2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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 AORNFUUVTZRNQH-KBNLRWADSA-N. The full InChI is InChI=1S/C47H50F4N10O7S/c1-22(2)37(57-45(64)66-5)42(62)59-13-7-9-31(59)39-52-19-28(54-39)24-11-12-30-26(15-24)17-33-36-27(48)16-25(18-34(36)68-44(61(30)33)41-56-35(21-69-41)47(49,50)51)29-20-53-40(55-29)32-10-8-14-60(32)43(63)38(23(3)4)58-46(65)67-6/h11-12,15-23,31-32,37-38,44H,7-10,13-14H2,1-6H3,(H,52,54)(H,53,55)(H,57,64)(H,58,65)/t31-,32-,37?,38?,44?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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 975.04 g/mol, XLogP of 8.73, 11 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-[1-fluoro-3-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(trifluoromethyl)-1,3-thiazol-2-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 126513075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).