5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C25H35N5O7 — CID 142146263

About 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 142146263) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 142146263
• Molecular Formula: C25H35N5O7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.25
• IUPAC Name: 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: C=NO/C(=N\C)c1ccc(OC)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CN2CCC2)C(C)C)c1
• InChI: InChI=1S/C25H35N5O7/c1-15(2)23(24(35)28-18(13-22(33)34)19(31)14-30-9-6-10-30)29-21(32)12-17-11-16(7-8-20(17)36-5)25(26-3)37-27-4/h7-8,11,15,18,23H,4,6,9-10,12-14H2,1-3,5H3,(H,28,35)(H,29,32)(H,33,34)/b26-25-
• InChIKey: CCTRFTGDEKDLHN-QPLCGJKRSA-N
• XLogP: 0.62
• TPSA: 158.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 142146263) is 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is C=NO/C(=N\C)c1ccc(OC)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CN2CCC2)C(C)C)c1.

What is the InChIKey of 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is CCTRFTGDEKDLHN-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H35N5O7/c1-15(2)23(24(35)28-18(13-22(33)34)19(31)14-30-9-6-10-30)29-21(32)12-17-11-16(7-8-20(17)36-5)25(26-3)37-27-4/h7-8,11,15,18,23H,4,6,9-10,12-14H2,1-3,5H3,(H,28,35)(H,29,32)(H,33,34)/b26-25-.

What are the key properties of 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 517.58 g/mol, XLogP of 0.62, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azetidin-1-yl)-3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 142146263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).