methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C35H42N2O3 — CID 157109277

About methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 157109277) has the molecular formula C35H42N2O3 and a molecular weight of 538.73 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 157109277
• Molecular Formula: C35H42N2O3
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.32
• IUPAC Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C)c4c3CC3(CCC3)C4)cc2)C1)C(C)C
• InChI: InChI=1S/C35H42N2O3/c1-22(2)28(18-33(38)40-4)34(39)37-16-5-7-32(37)31-17-26(21-36-31)24-9-11-25(12-10-24)27-13-8-23(3)29-19-35(14-6-15-35)20-30(27)29/h8-13,21-22,28,32H,5-7,14-20H2,1-4H3/t28-,32-/m0/s1
• InChIKey: QWIZVGNTXCZNSY-IUDBTDONSA-N
• XLogP: 6.94
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 157109277) is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The canonical SMILES for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C)c4c3CC3(CCC3)C4)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is QWIZVGNTXCZNSY-IUDBTDONSA-N. The full InChI is InChI=1S/C35H42N2O3/c1-22(2)28(18-33(38)40-4)34(39)37-16-5-7-32(37)31-17-26(21-36-31)24-9-11-25(12-10-24)27-13-8-23(3)29-19-35(14-6-15-35)20-30(27)29/h8-13,21-22,28,32H,5-7,14-20H2,1-4H3/t28-,32-/m0/s1.

What are the key properties of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 538.73 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 157109277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).