tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H42N6O6 — CID 67220646

About tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67220646) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 67220646
• Molecular Formula: C35H42N6O6
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.32
• IUPAC Name: tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1noc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12
• InChI: InChI=1S/C35H42N6O6/c1-34(2,3)45-32(43)40-17-7-9-26(40)30-36-20-25(37-30)22-13-11-21(12-14-22)23-15-16-28-24(19-23)29(39-47-28)38-31(42)27-10-8-18-41(27)33(44)46-35(4,5)6/h11-16,19-20,26-27H,7-10,17-18H2,1-6H3,(H,36,37)(H,38,39,42)/t26-,27?/m0/s1
• InChIKey: GOLGBGNRNXIZEN-QBHOUYDASA-N
• XLogP: 7.29
• TPSA: 142.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67220646) is tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1noc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)cc3)cc12.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is GOLGBGNRNXIZEN-QBHOUYDASA-N. The full InChI is InChI=1S/C35H42N6O6/c1-34(2,3)45-32(43)40-17-7-9-26(40)30-36-20-25(37-30)22-13-11-21(12-14-22)23-15-16-28-24(19-23)29(39-47-28)38-31(42)27-10-8-18-41(27)33(44)46-35(4,5)6/h11-16,19-20,26-27H,7-10,17-18H2,1-6H3,(H,36,37)(H,38,39,42)/t26-,27?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 642.76 g/mol, XLogP of 7.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1,2-benzoxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67220646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).