methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C34H42N4O3 — CID 118314381

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 118314381) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 118314381
• Molecular Formula: C34H42N4O3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.33
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C)c4c3CCC43CCCC3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C34H42N4O3/c1-21(2)30(37-33(40)41-4)32(39)38-19-7-8-28(38)31-35-20-27(36-31)24-12-10-23(11-13-24)25-14-9-22(3)29-26(25)15-18-34(29)16-5-6-17-34/h9-14,20-21,28,30H,5-8,15-19H2,1-4H3,(H,35,36)(H,37,40)/t28-,30-/m0/s1
• InChIKey: NZXJILOIAWCHBW-JDXGNMNLSA-N
• XLogP: 6.85
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 118314381) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C)c4c3CCC43CCCC3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is NZXJILOIAWCHBW-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-21(2)30(37-33(40)41-4)32(39)38-19-7-8-28(38)31-35-20-27(36-31)24-12-10-23(11-13-24)25-14-9-22(3)29-26(25)15-18-34(29)16-5-6-17-34/h9-14,20-21,28,30H,5-8,15-19H2,1-4H3,(H,35,36)(H,37,40)/t28-,30-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 554.74 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118314381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).