methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane

C55H68F2N6O8S5 — CID 158720130

IUPACmethyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3c(F)c3cc(C4=CN=C([C@@H]5CCCC5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc32)C1)C(C)C.S.S.S.S
InChIInChI=1S/C55H60F2N6O8S.4H2S/c1-28(2)48(60-54(66)68-3)52(65)62-18-6-9-42(62)40-24-34(27-59-40)32-22-38(56)46-43(25-32)71-53(45-15-14-44(72-45)29-10-11-29)63-41-13-12-31(21-37(41)47(57)50(46)63)33-23-39(58-26-33)35-7-5-8-36(35)51(64)49(61-55(67)69-4)30-16-19-70-20-17-30;;;;/h12-15,21-22,25-30,35-36,42,48-49,53H,5-11,16-20,23-24H2,1-4H3,(H,60,66)(H,61,67);4*1H2/t35-,36?,42+,48+,49+,53?;;;;/m1..../s1
InChIKeyIJURNVRFYZWOSR-SLMWFZEBSA-N
MW1139.51 g/mol
LogP10.80
Rot. Bonds13

About methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane

methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane (PubChem CID 158720130) has the molecular formula C55H68F2N6O8S5 and a molecular weight of 1139.51 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
PubChem CID158720130
Molecular FormulaC55H68F2N6O8S5
Molecular Weight1139.51 g/mol
Exact Mass1138.37
IUPAC Namemethyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3c(F)c3cc(C4=CN=C([C@@H]5CCCC5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc32)C1)C(C)C.S.S.S.S
InChIInChI=1S/C55H60F2N6O8S.4H2S/c1-28(2)48(60-54(66)68-3)52(65)62-18-6-9-42(62)40-24-34(27-59-40)32-22-38(56)46-43(25-32)71-53(45-15-14-44(72-45)29-10-11-29)63-41-13-12-31(21-37(41)47(57)50(46)63)33-23-39(58-26-33)35-7-5-8-36(35)51(64)49(61-55(67)69-4)30-16-19-70-20-17-30;;;;/h12-15,21-22,25-30,35-36,42,48-49,53H,5-11,16-20,23-24H2,1-4H3,(H,60,66)(H,61,67);4*1H2/t35-,36?,42+,48+,49+,53?;;;;/m1..../s1
InChIKeyIJURNVRFYZWOSR-SLMWFZEBSA-N
XLogP10.80
TPSA162.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.51
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane with MolForge

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Related Compounds

methyl N-[(1S)-2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 159836644
methyl N-[(1S)-2-[(2S)-2-[4-[6-(5-ethylthiophen-2-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 158634831
methyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-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 76955760
methyl N-[(1S)-2-[(2S)-2-[4-[6-(3,4-dihydro-2H-chromen-6-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 158961569
methyl N-[2-[(2S)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-3-[2-[(2S)-1-[2-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
CID 158798719
methyl N-[(2S)-1-[(2S)-2-[4-[6-(2-cyclopentyl-1,3-thiazol-5-yl)-1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158225297
methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-10-[2-[(1R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentyl]-1H-imidazol-5-yl]-6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160753091
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
methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(2S)-2-[4-[1-fluoro-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 157068265
methyl N-[2-[(2S)-2-[5-[6-(2-cyclopropyl-1,3-thiazol-5-yl)-1,12-difluoro-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]-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-oxoethyl]carbamate
CID 77107493
methyl N-[(2S)-1-[(2S)-2-[4-[1-fluoro-6-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157201811
methyl N-[1-(2,2-dimethyloxan-4-yl)-2-[(2S)-2-[4-[3-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6-(5-ethylthiophen-2-yl)-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 160935286

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane?
The IUPAC name of methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane (CID 158720130) is methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane.
What is the SMILES notation for methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane?
The canonical SMILES for methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2cc(F)c3c(c2)OC(c2ccc(C4CC4)s2)n2c-3c(F)c3cc(C4=CN=C([C@@H]5CCCC5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc32)C1)C(C)C.S.S.S.S.
What is the InChIKey of methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane?
The InChIKey is IJURNVRFYZWOSR-SLMWFZEBSA-N. The full InChI is InChI=1S/C55H60F2N6O8S.4H2S/c1-28(2)48(60-54(66)68-3)52(65)62-18-6-9-42(62)40-24-34(27-59-40)32-22-38(56)46-43(25-32)71-53(45-15-14-44(72-45)29-10-11-29)63-41-13-12-31(21-37(41)47(57)50(46)63)33-23-39(58-26-33)35-7-5-8-36(35)51(64)49(61-55(67)69-4)30-16-19-70-20-17-30;;;;/h12-15,21-22,25-30,35-36,42,48-49,53H,5-11,16-20,23-24H2,1-4H3,(H,60,66)(H,61,67);4*1H2/t35-,36?,42+,48+,49+,53?;;;;/m1..../s1.
What are the key properties of methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane?
methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane has a molecular weight of 1139.51 g/mol, XLogP of 10.80, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2R)-2-[4-[6-(5-cyclopropylthiophen-2-yl)-1,12-difluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-3H-pyrrol-2-yl]cyclopentyl]-1-(oxan-4-yl)-2-oxoethyl]carbamate;sulfane is sourced from PubChem (CID 158720130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).