2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid

C29H41N3O7 — CID 173321974

About 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid

2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid (PubChem CID 173321974) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid
• PubChem CID: 173321974
• Molecular Formula: C29H41N3O7
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.29
• IUPAC Name: 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid
• SMILES: CCC(Oc1cc(OCCCCCOc2ccc(C(N)=NO)cc2)ccc1C(=O)N(C(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C29H41N3O7/c1-6-25(29(34)35)39-26-18-23(14-15-24(26)28(33)32(19(2)3)20(4)5)38-17-9-7-8-16-37-22-12-10-21(11-13-22)27(30)31-36/h10-15,18-20,25,36H,6-9,16-17H2,1-5H3,(H2,30,31)(H,34,35)
• InChIKey: IUCIZZGAMVFXFX-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 143.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid?

The IUPAC name of 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid (CID 173321974) is 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid.

What is the SMILES notation for 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid?

The canonical SMILES for 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid is CCC(Oc1cc(OCCCCCOc2ccc(C(N)=NO)cc2)ccc1C(=O)N(C(C)C)C(C)C)C(=O)O.

What is the InChIKey of 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid?

The InChIKey is IUCIZZGAMVFXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-6-25(29(34)35)39-26-18-23(14-15-24(26)28(33)32(19(2)3)20(4)5)38-17-9-7-8-16-37-22-12-10-21(11-13-22)27(30)31-36/h10-15,18-20,25,36H,6-9,16-17H2,1-5H3,(H2,30,31)(H,34,35).

What are the key properties of 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid?

2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid has a molecular weight of 543.66 g/mol, XLogP of 4.91, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[di(propan-2-yl)carbamoyl]-5-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]phenoxy]butanoic acid is sourced from PubChem (CID 173321974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).