benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate

C48H50N4O7 — CID 139549080

About benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate

benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate (PubChem CID 139549080) has the molecular formula C48H50N4O7 and a molecular weight of 794.95 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate
• PubChem CID: 139549080
• Molecular Formula: C48H50N4O7
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.37
• IUPAC Name: benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate
• SMILES: COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5cccc(-c6ccccc6)c5)C4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
• InChI: InChI=1S/C48H50N4O7/c1-48(2,3)59-47(56)51(30-33-20-22-40(57-4)23-21-33)42-28-35(24-25-49-42)27-41-43(45(54)58-32-34-13-7-5-8-14-34)52(44(41)53)46(55)50-26-12-19-39(31-50)38-18-11-17-37(29-38)36-15-9-6-10-16-36/h5-11,13-18,20-25,28-29,39,41,43H,12,19,26-27,30-32H2,1-4H3/t39?,41-,43+/m1/s1
• InChIKey: KLRZSGWBPICNDT-SANKDEBYSA-N
• XLogP: 8.81
• TPSA: 118.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate?

The IUPAC name of benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate (CID 139549080) is benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate.

What is the SMILES notation for benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate?

The canonical SMILES for benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5cccc(-c6ccccc6)c5)C4)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1.

What is the InChIKey of benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate?

The InChIKey is KLRZSGWBPICNDT-SANKDEBYSA-N. The full InChI is InChI=1S/C48H50N4O7/c1-48(2,3)59-47(56)51(30-33-20-22-40(57-4)23-21-33)42-28-35(24-25-49-42)27-41-43(45(54)58-32-34-13-7-5-8-14-34)52(44(41)53)46(55)50-26-12-19-39(31-50)38-18-11-17-37(29-38)36-15-9-6-10-16-36/h5-11,13-18,20-25,28-29,39,41,43H,12,19,26-27,30-32H2,1-4H3/t39?,41-,43+/m1/s1.

What are the key properties of benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate?

benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate has a molecular weight of 794.95 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-(3-phenylphenyl)piperidine-1-carbonyl]azetidine-2-carboxylate is sourced from PubChem (CID 139549080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).