methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C53H64N6O6 — CID 157293373

About methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157293373) has the molecular formula C53H64N6O6 and a molecular weight of 881.13 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 157293373
• Molecular Formula: C53H64N6O6
• Molecular Weight: 881.13 g/mol
• Exact Mass: 880.49
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)c3c2CCC32CCCC2)C1)C(C)C
• InChI: InChI=1S/C53H64N6O6/c1-31(2)41(28-46(60)64-5)50(61)58-23-9-11-44(58)42-27-37(29-54-42)38-17-18-39(47-40(38)19-22-53(47)20-7-8-21-53)35-15-13-34-26-36(16-14-33(34)25-35)43-30-55-49(56-43)45-12-10-24-59(45)51(62)48(32(3)4)57-52(63)65-6/h13-18,25-26,29-32,41,44-45,48H,7-12,19-24,27-28H2,1-6H3,(H,55,56)(H,57,63)/t41-,44-,45-,48-/m0/s1
• InChIKey: VMEIZVHECNPUDA-DDVIQWBSSA-N
• XLogP: 9.71
• TPSA: 146.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.13
LogP ≤ 5	9.71
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-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157293373) is methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)c3c2CCC32CCCC2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is VMEIZVHECNPUDA-DDVIQWBSSA-N. The full InChI is InChI=1S/C53H64N6O6/c1-31(2)41(28-46(60)64-5)50(61)58-23-9-11-44(58)42-27-37(29-54-42)38-17-18-39(47-40(38)19-22-53(47)20-7-8-21-53)35-15-13-34-26-36(16-14-33(34)25-35)43-30-55-49(56-43)45-12-10-24-59(45)51(62)48(32(3)4)57-52(63)65-6/h13-18,25-26,29-32,41,44-45,48H,7-12,19-24,27-28H2,1-6H3,(H,55,56)(H,57,63)/t41-,44-,45-,48-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[7-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 881.13 g/mol, XLogP of 9.71, 12 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-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157293373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).