[cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate

C35H53N3O7 — CID 87836053

About [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate

[cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate (PubChem CID 87836053) has the molecular formula C35H53N3O7 and a molecular weight of 627.82 g/mol. Its IUPAC name is [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate.

Molecular Properties

• Compound Name: [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate
• PubChem CID: 87836053
• Molecular Formula: C35H53N3O7
• Molecular Weight: 627.82 g/mol
• Exact Mass: 627.39
• IUPAC Name: [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate
• SMILES: CC(=O)ON(C(=O)NCc1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1)C1CCCCC1
• InChI: InChI=1S/C35H53N3O7/c1-27(40)45-38(32-15-5-4-6-16-32)35(43)37-24-29-14-11-13-28(22-29)12-7-10-21-44-20-9-3-2-8-19-36-25-34(42)30-17-18-33(41)31(23-30)26-39/h11,13-14,17-18,22-23,32,34,36,39,41-42H,2-10,12,15-16,19-21,24-26H2,1H3,(H,37,43)/t34-/m1/s1
• InChIKey: DCVAJJFBXCULNP-UUWRZZSWSA-N
• XLogP: 5.43
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.82
LogP ≤ 5	5.43
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 [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate?

The IUPAC name of [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate (CID 87836053) is [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate.

What is the SMILES notation for [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate?

The canonical SMILES for [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate is CC(=O)ON(C(=O)NCc1cccc(CCCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1)C1CCCCC1.

What is the InChIKey of [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate?

The InChIKey is DCVAJJFBXCULNP-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H53N3O7/c1-27(40)45-38(32-15-5-4-6-16-32)35(43)37-24-29-14-11-13-28(22-29)12-7-10-21-44-20-9-3-2-8-19-36-25-34(42)30-17-18-33(41)31(23-30)26-39/h11,13-14,17-18,22-23,32,34,36,39,41-42H,2-10,12,15-16,19-21,24-26H2,1H3,(H,37,43)/t34-/m1/s1.

What are the key properties of [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate?

[cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate has a molecular weight of 627.82 g/mol, XLogP of 5.43, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclohexyl-[[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylcarbamoyl]amino] acetate is sourced from PubChem (CID 87836053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).