2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid

C28H41N3O7 — CID 53357711

About 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid

2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid (PubChem CID 53357711) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid
• PubChem CID: 53357711
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid
• SMILES: O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C28H41N3O7/c32-20-23-17-22(11-12-25(23)33)26(34)18-29-13-4-1-2-5-14-38-15-6-3-8-21-9-7-10-24(16-21)31-28(37)30-19-27(35)36/h7,9-12,16-17,26,29,32-34H,1-6,8,13-15,18-20H2,(H,35,36)(H2,30,31,37)/t26-/m0/s1
• InChIKey: GUDHUVPJKZWKRO-SANMLTNESA-N
• XLogP: 3.31
• TPSA: 160.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid?

The IUPAC name of 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid (CID 53357711) is 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid.

What is the SMILES notation for 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid?

The canonical SMILES for 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid is O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid?

The InChIKey is GUDHUVPJKZWKRO-SANMLTNESA-N. The full InChI is InChI=1S/C28H41N3O7/c32-20-23-17-22(11-12-25(23)33)26(34)18-29-13-4-1-2-5-14-38-15-6-3-8-21-9-7-10-24(16-21)31-28(37)30-19-27(35)36/h7,9-12,16-17,26,29,32-34H,1-6,8,13-15,18-20H2,(H,35,36)(H2,30,31,37)/t26-/m0/s1.

What are the key properties of 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid?

2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid has a molecular weight of 531.65 g/mol, XLogP of 3.31, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]carbamoylamino]acetic acid is sourced from PubChem (CID 53357711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).