methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H64N6O7 — CID 147538507

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 147538507) has the molecular formula C54H64N6O7 and a molecular weight of 909.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 147538507
• Molecular Formula: C54H64N6O7
• Molecular Weight: 909.14 g/mol
• Exact Mass: 908.48
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)cc(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C
• InChI: InChI=1S/C54H64N6O7/c1-31(2)48(57-52(64)66-5)50(62)59-23-9-11-45(59)43-26-36(30-55-43)33-13-15-34(16-14-33)37-18-19-38(41-29-54(28-40(37)41)21-7-8-22-54)35-17-20-42-39(25-35)47(61)27-44(56-42)46-12-10-24-60(46)51(63)49(32(3)4)58-53(65)67-6/h13-20,25,27,30-32,45-46,48-49H,7-12,21-24,26,28-29H2,1-6H3,(H,56,61)(H,57,64)(H,58,65)/t45-,46-,48-,49-/m0/s1
• InChIKey: FOLBSNTYHWFGNF-HWDBUUMKSA-N
• XLogP: 9.12
• TPSA: 162.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 147538507) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-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)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)cc(=O)c5c4)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FOLBSNTYHWFGNF-HWDBUUMKSA-N. The full InChI is InChI=1S/C54H64N6O7/c1-31(2)48(57-52(64)66-5)50(62)59-23-9-11-45(59)43-26-36(30-55-43)33-13-15-34(16-14-33)37-18-19-38(41-29-54(28-40(37)41)21-7-8-22-54)35-17-20-42-39(25-35)47(61)27-44(56-42)46-12-10-24-60(46)51(63)49(32(3)4)58-53(65)67-6/h13-20,25,27,30-32,45-46,48-49H,7-12,21-24,26,28-29H2,1-6H3,(H,56,61)(H,57,64)(H,58,65)/t45-,46-,48-,49-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 909.14 g/mol, XLogP of 9.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147538507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).