methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H60F2N6O6 — CID 161143976

About methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 161143976) has the molecular formula C49H60F2N6O6 and a molecular weight of 867.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 161143976
• Molecular Formula: C49H60F2N6O6
• Molecular Weight: 867.05 g/mol
• Exact Mass: 866.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)c3c2CC2(CCCC2)C3)C1)C(C)C
• InChI: InChI=1S/C49H60F2N6O6/c1-27(2)43(54-47(60)62-5)45(58)56-25-33(50)19-41(56)39-17-31(23-52-39)29-9-11-30(12-10-29)35-13-14-36(38-22-49(21-37(35)38)15-7-8-16-49)32-18-40(53-24-32)42-20-34(51)26-57(42)46(59)44(28(3)4)55-48(61)63-6/h9-14,23-24,27-28,33-34,41-44H,7-8,15-22,25-26H2,1-6H3,(H,54,60)(H,55,61)/t33-,34?,41+,42+,43+,44+/m1/s1
• InChIKey: BLSJCHRGEGMIBD-WVUREJQDSA-N
• XLogP: 8.02
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.05
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 161143976) is methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC(F)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@@H](F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)c3c2CC2(CCCC2)C3)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BLSJCHRGEGMIBD-WVUREJQDSA-N. The full InChI is InChI=1S/C49H60F2N6O6/c1-27(2)43(54-47(60)62-5)45(58)56-25-33(50)19-41(56)39-17-31(23-52-39)29-9-11-30(12-10-29)35-13-14-36(38-22-49(21-37(35)38)15-7-8-16-49)32-18-40(53-24-32)42-20-34(51)26-57(42)46(59)44(28(3)4)55-48(61)63-6/h9-14,23-24,27-28,33-34,41-44H,7-8,15-22,25-26H2,1-6H3,(H,54,60)(H,55,61)/t33-,34?,41+,42+,43+,44+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 867.05 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 161143976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).