acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate

C30H39N5O8 — CID 159829319

About acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate

acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate (PubChem CID 159829319) has the molecular formula C30H39N5O8 and a molecular weight of 597.67 g/mol. Its IUPAC name is acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate.

Molecular Properties

• Compound Name: acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate
• PubChem CID: 159829319
• Molecular Formula: C30H39N5O8
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.28
• IUPAC Name: acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate
• SMILES: CC(=O)O.[H]/N=C(\N)O/C(N)=N/c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1
• InChI: InChI=1S/C28H35N5O6.C2H4O2/c29-27(30)39-28(31)33-23-3-1-2-20(14-23)18-37-12-13-38-24-7-4-19(5-8-24)10-11-32-16-26(36)21-6-9-25(35)22(15-21)17-34;1-2(3)4/h1-9,14-15,26,32,34-36H,10-13,16-18H2,(H3,29,30)(H2,31,33);1H3,(H,3,4)/t26-;/m0./s1
• InChIKey: NNGIDASAABAQKK-SNYZSRNZSA-N
• XLogP: 2.29
• TPSA: 225.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate?

The IUPAC name of acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate (CID 159829319) is acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate.

What is the SMILES notation for acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate?

The canonical SMILES for acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate is CC(=O)O.[H]/N=C(\N)O/C(N)=N/c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1.

What is the InChIKey of acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate?

The InChIKey is NNGIDASAABAQKK-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H35N5O6.C2H4O2/c29-27(30)39-28(31)33-23-3-1-2-20(14-23)18-37-12-13-38-24-7-4-19(5-8-24)10-11-32-16-26(36)21-6-9-25(35)22(15-21)17-34;1-2(3)4/h1-9,14-15,26,32,34-36H,10-13,16-18H2,(H3,29,30)(H2,31,33);1H3,(H,3,4)/t26-;/m0./s1.

What are the key properties of acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate?

acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate has a molecular weight of 597.67 g/mol, XLogP of 2.29, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;carbamimidoyl N'-[3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]phenyl]carbamimidate is sourced from PubChem (CID 159829319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).