tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

C38H47N5O4 — CID 159683032

About tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 159683032) has the molecular formula C38H47N5O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 159683032
• Molecular Formula: C38H47N5O4
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.36
• IUPAC Name: tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(C=CCc3ccc4c(c3)N=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C4)cc2)[nH]1
• InChI: InChI=1S/C38H47N5O4/c1-37(2,3)46-35(44)42-20-8-12-32(42)30-23-28-19-16-26(22-29(28)40-30)11-7-10-25-14-17-27(18-15-25)31-24-39-34(41-31)33-13-9-21-43(33)36(45)47-38(4,5)6/h7,10,14-19,22,24,32-33H,8-9,11-13,20-21,23H2,1-6H3,(H,39,41)/t32-,33?/m0/s1
• InChIKey: FNTDICJJHIHGFG-JEFWXSHNSA-N
• XLogP: 8.43
• TPSA: 100.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 159683032) is tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(C=CCc3ccc4c(c3)N=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C4)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is FNTDICJJHIHGFG-JEFWXSHNSA-N. The full InChI is InChI=1S/C38H47N5O4/c1-37(2,3)46-35(44)42-20-8-12-32(42)30-23-28-19-16-26(22-29(28)40-30)11-7-10-25-14-17-27(18-15-25)31-24-39-34(41-31)33-13-9-21-43(33)36(45)47-38(4,5)6/h7,10,14-19,22,24,32-33H,8-9,11-13,20-21,23H2,1-6H3,(H,39,41)/t32-,33?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 637.83 g/mol, XLogP of 8.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-[3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-2-enyl]-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159683032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).