tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H45N5O5 — CID 66749014

About tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66749014) has the molecular formula C35H45N5O5 and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 66749014
• Molecular Formula: C35H45N5O5
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.34
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1
• InChI: InChI=1S/C35H45N5O5/c1-34(2,3)44-32(42)39-19-7-9-28(39)30-36-22-27(38-30)26-17-15-25(16-18-26)24-13-11-23(12-14-24)21-37-31(41)29-10-8-20-40(29)33(43)45-35(4,5)6/h11-18,22,28-29H,7-10,19-21H2,1-6H3,(H,36,38)(H,37,41)/t28-,29?/m0/s1
• InChIKey: PCWWHZFUXDPIHL-XLTVJXRZSA-N
• XLogP: 6.83
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 66749014) is tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]3)cc2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is PCWWHZFUXDPIHL-XLTVJXRZSA-N. The full InChI is InChI=1S/C35H45N5O5/c1-34(2,3)44-32(42)39-19-7-9-28(39)30-36-22-27(38-30)26-17-15-25(16-18-26)24-13-11-23(12-14-24)21-37-31(41)29-10-8-20-40(29)33(43)45-35(4,5)6/h11-18,22,28-29H,7-10,19-21H2,1-6H3,(H,36,38)(H,37,41)/t28-,29?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 615.78 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66749014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).