tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate

C35H44N6O5 — CID 11467775

About tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate

tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate (PubChem CID 11467775) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate
• PubChem CID: 11467775
• Molecular Formula: C35H44N6O5
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.34
• IUPAC Name: tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N(CC2CC2)C[C@@H]1c1ccccc1
• InChI: InChI=1S/C35H44N6O5/c1-35(2,3)46-34(45)41-22-29(31(42)39(20-24-14-15-24)23-30(41)26-12-8-5-9-13-26)37-32(43)38-18-16-27(17-19-38)40-21-28(36-33(40)44)25-10-6-4-7-11-25/h4-13,21,24,27,29-30H,14-20,22-23H2,1-3H3,(H,36,44)(H,37,43)/t29-,30-/m1/s1
• InChIKey: HRBCPYVMYYWZCJ-LOYHVIPDSA-N
• XLogP: 4.79
• TPSA: 119.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate (CID 11467775) is tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)N2CCC(n3cc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N(CC2CC2)C[C@@H]1c1ccccc1.

What is the InChIKey of tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate?

The InChIKey is HRBCPYVMYYWZCJ-LOYHVIPDSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-35(2,3)46-34(45)41-22-29(31(42)39(20-24-14-15-24)23-30(41)26-12-8-5-9-13-26)37-32(43)38-18-16-27(17-19-38)40-21-28(36-33(40)44)25-10-6-4-7-11-25/h4-13,21,24,27,29-30H,14-20,22-23H2,1-3H3,(H,36,44)(H,37,43)/t29-,30-/m1/s1.

What are the key properties of tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate?

tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate has a molecular weight of 628.77 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-(cyclopropylmethyl)-5-oxo-6-[[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]amino]-2-phenyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 11467775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).