methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane

C53H71F2N5O7S6 — CID 158767614

About methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane

methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane (PubChem CID 158767614) has the molecular formula C53H71F2N5O7S6 and a molecular weight of 1120.58 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane
• PubChem CID: 158767614
• Molecular Formula: C53H71F2N5O7S6
• Molecular Weight: 1120.58 g/mol
• Exact Mass: 1119.36
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(=O)cc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)C1)C(C)C.S.S.S.S.S.S
• InChI: InChI=1S/C53H59F2N5O7.6H2S/c1-28(2)38(25-48(62)66-5)50(63)59-19-9-12-45(59)42-23-34(27-56-42)31-14-17-36-35-16-13-30(20-39(35)53(54,55)40(36)21-31)32-15-18-37-41(22-32)57-43(26-47(37)61)46-24-33-10-7-8-11-44(33)60(46)51(64)49(29(3)4)58-52(65)67-6;;;;;;/h13-18,20-22,26-29,33,38,44-46,49H,7-12,19,23-25H2,1-6H3,(H,57,61)(H,58,65);6*1H2/t33-,38-,44-,45-,46-,49-;;;;;;/m0....../s1
• InChIKey: IPLMXZPYNWRONF-BHWVXONOSA-N
• XLogP: 10.22
• TPSA: 150.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.58
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane (CID 158767614) is methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(=O)cc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)C1)C(C)C.S.S.S.S.S.S.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane?

The InChIKey is IPLMXZPYNWRONF-BHWVXONOSA-N. The full InChI is InChI=1S/C53H59F2N5O7.6H2S/c1-28(2)38(25-48(62)66-5)50(63)59-19-9-12-45(59)42-23-34(27-56-42)31-14-17-36-35-16-13-30(20-39(35)53(54,55)40(36)21-31)32-15-18-37-41(22-32)57-43(26-47(37)61)46-24-33-10-7-8-11-44(33)60(46)51(64)49(29(3)4)58-52(65)67-6;;;;;;/h13-18,20-22,26-29,33,38,44-46,49H,7-12,19,23-25H2,1-6H3,(H,57,61)(H,58,65);6*1H2/t33-,38-,44-,45-,46-,49-;;;;;;/m0....../s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane?

methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane has a molecular weight of 1120.58 g/mol, XLogP of 10.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-1H-quinolin-7-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;sulfane is sourced from PubChem (CID 158767614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).