methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane

C50H66FN9O8S5 — CID 160612580

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(C)(C)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/C50H58FN9O8S.4H2S/c1-25(2)41(56-48(63)66-7)45(61)58-17-9-11-34(58)43-52-23-31(54-43)27-13-14-33-29(19-27)21-36-40-30(51)20-28(22-37(40)68-47(60(33)36)38-15-16-39(69-38)50(5,6)65)32-24-53-44(55-32)35-12-10-18-59(35)46(62)42(26(3)4)57-49(64)67-8;;;;/h13-16,19-26,34-35,41-42,47,65H,9-12,17-18H2,1-8H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64);4*1H2/t34-,35-,41-,42-,47?;;;;/m0..../s1
InChIKeyRFRGSERHRSZBHF-KULYYYINSA-N
MW1100.47 g/mol
LogP9.00
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane

methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane (PubChem CID 160612580) has the molecular formula C50H66FN9O8S5 and a molecular weight of 1100.47 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane
PubChem CID160612580
Molecular FormulaC50H66FN9O8S5
Molecular Weight1100.47 g/mol
Exact Mass1099.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(C)(C)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/C50H58FN9O8S.4H2S/c1-25(2)41(56-48(63)66-7)45(61)58-17-9-11-34(58)43-52-23-31(54-43)27-13-14-33-29(19-27)21-36-40-30(51)20-28(22-37(40)68-47(60(33)36)38-15-16-39(69-38)50(5,6)65)32-24-53-44(55-32)35-12-10-18-59(35)46(62)42(26(3)4)57-49(64)67-8;;;;/h13-16,19-26,34-35,41-42,47,65H,9-12,17-18H2,1-8H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64);4*1H2/t34-,35-,41-,42-,47?;;;;/m0..../s1
InChIKeyRFRGSERHRSZBHF-KULYYYINSA-N
XLogP9.00
TPSA209.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.47
LogP ≤ 59.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane with MolForge

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Related Compounds

methyl N-[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 76955801
tert-butyl (2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-10-[2-[(2S)-1-[(2S)-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]pyrrolidine-1-carboxylate
CID 90299498
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-(2-propan-2-yl-1,3-thiazol-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 77105875
tert-butyl 2-[5-[6-(5-cyclopentylthiophen-2-yl)-1-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]pyrrolidine-1-carboxylate
CID 123357814
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[5-(trifluoromethyl)thiophen-2-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 122527572
methyl N-[1-[2-[5-[1-fluoro-6-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-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 123290320
methyl N-[1-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-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 135300941
tert-butyl (2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(2-methoxy-2-methylpropyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 90299793
methyl N-[1-(2,6-dimethyloxan-4-yl)-2-[2-[5-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-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]-2-oxoethyl]carbamate
CID 123805457
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-10-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-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 135165700
methyl N-[(2S)-1-[(2S)-2-[5-[6-(6,6-dimethyl-4,5-dihydrocyclopenta[b]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;sulfane
CID 160938867
methyl N-[(2S)-1-[(2S)-2-[5-[10-[2-[(1R,3S,5R)-2-azabicyclo[3.2.0]heptan-3-yl]-1H-imidazol-5-yl]-6-(5-cyclopropylthiophen-2-yl)-1-fluoro-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 144668969

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane (CID 160612580) is methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(C)(C)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 methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane?
The InChIKey is RFRGSERHRSZBHF-KULYYYINSA-N. The full InChI is InChI=1S/C50H58FN9O8S.4H2S/c1-25(2)41(56-48(63)66-7)45(61)58-17-9-11-34(58)43-52-23-31(54-43)27-13-14-33-29(19-27)21-36-40-30(51)20-28(22-37(40)68-47(60(33)36)38-15-16-39(69-38)50(5,6)65)32-24-53-44(55-32)35-12-10-18-59(35)46(62)42(26(3)4)57-49(64)67-8;;;;/h13-16,19-26,34-35,41-42,47,65H,9-12,17-18H2,1-8H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64);4*1H2/t34-,35-,41-,42-,47?;;;;/m0..../s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane?
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane has a molecular weight of 1100.47 g/mol, XLogP of 9.00, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-6-[5-(2-hydroxypropan-2-yl)thiophen-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;sulfane is sourced from PubChem (CID 160612580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).