[N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate

C28H41N3O7 — CID 87837020

About [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate

[N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate (PubChem CID 87837020) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate.

Molecular Properties

• Compound Name: [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate
• PubChem CID: 87837020
• Molecular Formula: C28H41N3O7
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.29
• IUPAC Name: [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate
• SMILES: CC(=O)ON(C(N)=O)c1cccc(CCCCCOCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C28H41N3O7/c1-21(33)38-31(28(29)36)25-11-8-10-22(17-25)9-4-2-6-15-37-16-7-3-5-14-30-19-27(35)23-12-13-26(34)24(18-23)20-32/h8,10-13,17-18,27,30,32,34-35H,2-7,9,14-16,19-20H2,1H3,(H2,29,36)/t27-/m1/s1
• InChIKey: KVYPAHWHTNSKNL-HHHXNRCGSA-N
• XLogP: 3.47
• TPSA: 154.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate?

The IUPAC name of [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate (CID 87837020) is [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate.

What is the SMILES notation for [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate?

The canonical SMILES for [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate is CC(=O)ON(C(N)=O)c1cccc(CCCCCOCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate?

The InChIKey is KVYPAHWHTNSKNL-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-21(33)38-31(28(29)36)25-11-8-10-22(17-25)9-4-2-6-15-37-16-7-3-5-14-30-19-27(35)23-12-13-26(34)24(18-23)20-32/h8,10-13,17-18,27,30,32,34-35H,2-7,9,14-16,19-20H2,1H3,(H2,29,36)/t27-/m1/s1.

What are the key properties of [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate?

[N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate has a molecular weight of 531.65 g/mol, XLogP of 3.47, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate is sourced from PubChem (CID 87837020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).