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

C52H68N6O6 — CID 147077894

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

methyl N-[(2S)-1-[(2S,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 147077894) has the molecular formula C52H68N6O6 and a molecular weight of 873.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 147077894
• Molecular Formula: C52H68N6O6
• Molecular Weight: 873.15 g/mol
• Exact Mass: 872.52
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3CC3(CCCCC3)C4)cc2)C1)C(C)C
• InChI: InChI=1S/C52H68N6O6/c1-30(2)46(55-50(61)63-7)48(59)57-28-32(5)20-44(57)42-22-36(26-53-42)34-12-14-35(15-13-34)38-16-17-39(41-25-52(24-40(38)41)18-10-9-11-19-52)37-23-43(54-27-37)45-21-33(6)29-58(45)49(60)47(31(3)4)56-51(62)64-8/h12-17,26-27,30-33,44-47H,9-11,18-25,28-29H2,1-8H3,(H,55,61)(H,56,62)/t32-,33-,44-,45-,46-,47-/m0/s1
• InChIKey: BGIJUMCOPZUZRC-JHROAJTESA-N
• XLogP: 9.01
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.15
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 147077894) is methyl N-[(2S)-1-[(2S,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5C[C@H](C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)c4c3CC3(CCCCC3)C4)cc2)C1)C(C)C.

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

The InChIKey is BGIJUMCOPZUZRC-JHROAJTESA-N. The full InChI is InChI=1S/C52H68N6O6/c1-30(2)46(55-50(61)63-7)48(59)57-28-32(5)20-44(57)42-22-36(26-53-42)34-12-14-35(15-13-34)38-16-17-39(41-25-52(24-40(38)41)18-10-9-11-19-52)37-23-43(54-27-37)45-21-33(6)29-58(45)49(60)47(31(3)4)56-51(62)64-8/h12-17,26-27,30-33,44-47H,9-11,18-25,28-29H2,1-8H3,(H,55,61)(H,56,62)/t32-,33-,44-,45-,46-,47-/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 873.15 g/mol, XLogP of 9.01, 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,4S)-2-[4-[7-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147077894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).