methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C48H69N7O7S6 — CID 158307630

About methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 158307630) has the molecular formula C48H69N7O7S6 and a molecular weight of 1048.52 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 158307630
• Molecular Formula: C48H69N7O7S6
• Molecular Weight: 1048.52 g/mol
• Exact Mass: 1047.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)C1)C(C)C.S.S.S.S.S.S
• InChI: InChI=1S/C48H57N7O7.6H2S/c1-26(2)41(51-47(59)61-5)45(57)54-19-9-12-39(54)37-23-34(25-49-37)31-16-15-28-20-30(14-13-29(28)21-31)32-17-18-35-36(22-32)50-43(53-44(35)56)40-24-33-10-7-8-11-38(33)55(40)46(58)42(27(3)4)52-48(60)62-6;;;;;;/h13-18,20-22,25-27,33,38-42H,7-12,19,23-24H2,1-6H3,(H,51,59)(H,52,60)(H,50,53,56);6*1H2/t33-,38-,39-,40-,41-,42-;;;;;;/m0....../s1
• InChIKey: GNGWTUYUPUKQAT-OMBADAGISA-N
• XLogP: 8.19
• TPSA: 175.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.52
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 158307630) is methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-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-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)C1)C(C)C.S.S.S.S.S.S.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is GNGWTUYUPUKQAT-OMBADAGISA-N. The full InChI is InChI=1S/C48H57N7O7.6H2S/c1-26(2)41(51-47(59)61-5)45(57)54-19-9-12-39(54)37-23-34(25-49-37)31-16-15-28-20-30(14-13-29(28)21-31)32-17-18-35-36(22-32)50-43(53-44(35)56)40-24-33-10-7-8-11-38(33)55(40)46(58)42(27(3)4)52-48(60)62-6;;;;;;/h13-18,20-22,25-27,33,38-42H,7-12,19,23-24H2,1-6H3,(H,51,59)(H,52,60)(H,50,53,56);6*1H2/t33-,38-,39-,40-,41-,42-;;;;;;/m0....../s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 1048.52 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 158307630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).