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

C52H68FN9O7S5 — CID 160938867

About 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

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 (PubChem CID 160938867) has the molecular formula C52H68FN9O7S5 and a molecular weight of 1110.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160938867
• Molecular Formula: C52H68FN9O7S5
• Molecular Weight: 1110.50 g/mol
• Exact Mass: 1109.38
• IUPAC Name: 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
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc4c(s2)C(C)(C)CC4)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
• InChI: InChI=1S/C52H60FN9O7S.4H2S/c1-26(2)42(58-50(65)67-7)47(63)60-17-9-11-36(60)45-54-24-33(56-45)28-13-14-35-31(19-28)21-38-41-32(53)20-30(22-39(41)69-49(62(35)38)40-23-29-15-16-52(5,6)44(29)70-40)34-25-55-46(57-34)37-12-10-18-61(37)48(64)43(27(3)4)59-51(66)68-8;;;;/h13-14,19-27,36-37,42-43,49H,9-12,15-18H2,1-8H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66);4*1H2/t36-,37-,42-,43-,49?;;;;/m0..../s1
• InChIKey: SUFVMFHJTYHLQH-CLPBCNKQSA-N
• XLogP: 9.99
• TPSA: 188.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.50
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c3c(c2)OC(c2cc4c(s2)C(C)(C)CC4)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-[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?

The InChIKey is SUFVMFHJTYHLQH-CLPBCNKQSA-N. The full InChI is InChI=1S/C52H60FN9O7S.4H2S/c1-26(2)42(58-50(65)67-7)47(63)60-17-9-11-36(60)45-54-24-33(56-45)28-13-14-35-31(19-28)21-38-41-32(53)20-30(22-39(41)69-49(62(35)38)40-23-29-15-16-52(5,6)44(29)70-40)34-25-55-46(57-34)37-12-10-18-61(37)48(64)43(27(3)4)59-51(66)68-8;;;;/h13-14,19-27,36-37,42-43,49H,9-12,15-18H2,1-8H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66);4*1H2/t36-,37-,42-,43-,49?;;;;/m0..../s1.

What are the key properties of 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?

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 has a molecular weight of 1110.50 g/mol, XLogP of 9.99, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160938867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).