methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate

C28H35N5O6 — CID 10506544

About methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate

methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate (PubChem CID 10506544) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate
• PubChem CID: 10506544
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate
• SMILES: COC(=O)C[C@@H](CCc1ccccn1)NC(=O)CC1CC(c2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)=NO1
• InChI: InChI=1S/C28H35N5O6/c1-28(2,3)38-27(36)32-26(29)19-10-8-18(9-11-19)23-16-22(39-33-23)17-24(34)31-21(15-25(35)37-4)13-12-20-7-5-6-14-30-20/h5-11,14,21-22H,12-13,15-17H2,1-4H3,(H,31,34)(H2,29,32,36)/t21-,22?/m1/s1
• InChIKey: OSWDYXBRJAVOEK-ZMFCMNQTSA-N
• XLogP: 3.29
• TPSA: 154.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate?

The IUPAC name of methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate (CID 10506544) is methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate.

What is the SMILES notation for methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate?

The canonical SMILES for methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate is COC(=O)C[C@@H](CCc1ccccn1)NC(=O)CC1CC(c2ccc(/C(N)=N\C(=O)OC(C)(C)C)cc2)=NO1.

What is the InChIKey of methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate?

The InChIKey is OSWDYXBRJAVOEK-ZMFCMNQTSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-28(2,3)38-27(36)32-26(29)19-10-8-18(9-11-19)23-16-22(39-33-23)17-24(34)31-21(15-25(35)37-4)13-12-20-7-5-6-14-30-20/h5-11,14,21-22H,12-13,15-17H2,1-4H3,(H,31,34)(H2,29,32,36)/t21-,22?/m1/s1.

What are the key properties of methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate?

methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate has a molecular weight of 537.62 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[[2-[3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-5-pyridin-2-ylpentanoate is sourced from PubChem (CID 10506544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).