5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane

C48H60FN9O9S5 — CID 157263544

IUPAC5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(=O)O)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.S.S.S.S
InChIInChI=1S/C48H52FN9O9S.4H2S/c1-23(2)39(54-47(63)65-5)43(59)56-15-7-9-32(56)41-50-21-29(52-41)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-45(58(31)34)36-13-14-37(68-36)46(61)62)30-22-51-42(53-30)33-10-8-16-57(33)44(60)40(24(3)4)55-48(64)66-6;;;;/h11-14,17-24,32-33,39-40,45H,7-10,15-16H2,1-6H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)(H,61,62);4*1H2/t32-,33-,39-,40-,45?;;;;/m0..../s1
InChIKeyAXSVSJVQEOKBEW-VEJAIAQKSA-N
MW1086.39 g/mol
LogP8.47
Rot. Bonds12

About 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane

5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane (PubChem CID 157263544) has the molecular formula C48H60FN9O9S5 and a molecular weight of 1086.39 g/mol. Its IUPAC name is 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane.

Molecular Properties

Compound Name5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane
PubChem CID157263544
Molecular FormulaC48H60FN9O9S5
Molecular Weight1086.39 g/mol
Exact Mass1085.31
IUPAC Name5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(=O)O)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.S.S.S.S
InChIInChI=1S/C48H52FN9O9S.4H2S/c1-23(2)39(54-47(63)65-5)43(59)56-15-7-9-32(56)41-50-21-29(52-41)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-45(58(31)34)36-13-14-37(68-36)46(61)62)30-22-51-42(53-30)33-10-8-16-57(33)44(60)40(24(3)4)55-48(64)66-6;;;;/h11-14,17-24,32-33,39-40,45H,7-10,15-16H2,1-6H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)(H,61,62);4*1H2/t32-,33-,39-,40-,45?;;;;/m0..../s1
InChIKeyAXSVSJVQEOKBEW-VEJAIAQKSA-N
XLogP8.47
TPSA226.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.39
LogP ≤ 58.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane with MolForge

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Related Compounds

Elbasvir
CID 71661251
Ruzasvir
CID 91936863
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-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 57330524
US11053243, Example 189a
CID 68052878
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4H-thieno[3,2-c]chromen-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71661978
methyl N-[1-[2-[5-[12-fluoro-3-[2-[1-[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 75250792
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-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 76685196
methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-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 76955707
methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-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 76955728
methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyanothiophen-2-yl)-1-fluoro-3-[2-[(2S)-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 76955735
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(5-propan-2-ylthiophen-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 76955739
methyl N-[(2S)-1-[(2S)-2-[5-[6-[5-(difluoromethyl)thiophen-2-yl]-1-fluoro-3-[2-[(2S)-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 76955740

Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane?
The IUPAC name of 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane (CID 157263544) is 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane.
What is the SMILES notation for 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane?
The canonical SMILES for 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(=O)O)s2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C.S.S.S.S.
What is the InChIKey of 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane?
The InChIKey is AXSVSJVQEOKBEW-VEJAIAQKSA-N. The full InChI is InChI=1S/C48H52FN9O9S.4H2S/c1-23(2)39(54-47(63)65-5)43(59)56-15-7-9-32(56)41-50-21-29(52-41)25-11-12-31-27(17-25)19-34-38-28(49)18-26(20-35(38)67-45(58(31)34)36-13-14-37(68-36)46(61)62)30-22-51-42(53-30)33-10-8-16-57(33)44(60)40(24(3)4)55-48(64)66-6;;;;/h11-14,17-24,32-33,39-40,45H,7-10,15-16H2,1-6H3,(H,50,52)(H,51,53)(H,54,63)(H,55,64)(H,61,62);4*1H2/t32-,33-,39-,40-,45?;;;;/m0..../s1.
What are the key properties of 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane?
5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane has a molecular weight of 1086.39 g/mol, XLogP of 8.47, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3,10-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-6-yl]thiophene-2-carboxylic acid;sulfane is sourced from PubChem (CID 157263544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).