trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate

C30H35N3O5 — CID 58136430

About trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate

trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate (PubChem CID 58136430) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate
• PubChem CID: 58136430
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@H]1CC[C@H](NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)C1
• InChI: InChI=1S/C30H35N3O5/c1-37-30(36)24-15-16-25(17-24)31-28(35)27(21-7-5-6-8-21)22-13-11-20(12-14-22)18-33-26(34)19-38-29(32-33)23-9-3-2-4-10-23/h2-4,9-14,21,24-25,27H,5-8,15-19H2,1H3,(H,31,35)/t24-,25-,27?/m0/s1
• InChIKey: LGQGPSNICHSOGP-MVAOMIMOSA-N
• XLogP: 4.14
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate?

The IUPAC name of trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate (CID 58136430) is trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate.

What is the SMILES notation for trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate?

The canonical SMILES for trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)C1.

What is the InChIKey of trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate?

The InChIKey is LGQGPSNICHSOGP-MVAOMIMOSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-37-30(36)24-15-16-25(17-24)31-28(35)27(21-7-5-6-8-21)22-13-11-20(12-14-22)18-33-26(34)19-38-29(32-33)23-9-3-2-4-10-23/h2-4,9-14,21,24-25,27H,5-8,15-19H2,1H3,(H,31,35)/t24-,25-,27?/m0/s1.

What are the key properties of trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate?

trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 58136430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).