methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane

C54H70FN9O8S4 — CID 159834728

About methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane

methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane (PubChem CID 159834728) has the molecular formula C54H70FN9O8S4 and a molecular weight of 1120.47 g/mol. Its IUPAC name is methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane
• PubChem CID: 159834728
• Molecular Formula: C54H70FN9O8S4
• Molecular Weight: 1120.47 g/mol
• Exact Mass: 1119.42
• IUPAC Name: methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C(C)C)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.S.S.S
• InChI: InChI=1S/C54H64FN9O8S.3H2S/c1-27(2)43-15-16-44(73-43)52-64-38-14-13-31(36-25-56-48(58-36)40-12-10-18-63(40)51(66)47(61-54(68)70-8)34-19-29(5)71-30(6)20-34)21-33(38)23-41(64)45-35(55)22-32(24-42(45)72-52)37-26-57-49(59-37)39-11-9-17-62(39)50(65)46(28(3)4)60-53(67)69-7;;;/h13-16,21-30,34,39-40,46-47,52H,9-12,17-20H2,1-8H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68);3*1H2/t29-,30+,34?,39-,40-,46-,47?,52?;;;/m0.../s1
• InChIKey: NNXLZTQCYFSWFJ-STFWUCOYSA-N
• XLogP: 10.33
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.47
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane?

The IUPAC name of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane (CID 159834728) is methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane.

What is the SMILES notation for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane?

The canonical SMILES for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccc(C(C)C)s3)Oc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc(F)c3-2)[nH]1)C1C[C@@H](C)O[C@@H](C)C1.S.S.S.

What is the InChIKey of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane?

The InChIKey is NNXLZTQCYFSWFJ-STFWUCOYSA-N. The full InChI is InChI=1S/C54H64FN9O8S.3H2S/c1-27(2)43-15-16-44(73-43)52-64-38-14-13-31(36-25-56-48(58-36)40-12-10-18-63(40)51(66)47(61-54(68)70-8)34-19-29(5)71-30(6)20-34)21-33(38)23-41(64)45-35(55)22-32(24-42(45)72-52)37-26-57-49(59-37)39-11-9-17-62(39)50(65)46(28(3)4)60-53(67)69-7;;;/h13-16,21-30,34,39-40,46-47,52H,9-12,17-20H2,1-8H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68);3*1H2/t29-,30+,34?,39-,40-,46-,47?,52?;;;/m0.../s1.

What are the key properties of methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane?

methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane has a molecular weight of 1120.47 g/mol, XLogP of 10.33, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2R,6S)-2,6-dimethyloxan-4-yl]-2-[(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]-2-oxoethyl]carbamate;sulfane is sourced from PubChem (CID 159834728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).