3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione

C31H49N3O6 — CID 87569892

About 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione

3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87569892) has the molecular formula C31H49N3O6 and a molecular weight of 559.75 g/mol. Its IUPAC name is 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 87569892
• Molecular Formula: C31H49N3O6
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.36
• IUPAC Name: 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNc2c(NCC3CCCCC3)c(=O)c2=O)C(C)C)ccc1OC
• InChI: InChI=1S/C31H49N3O6/c1-20(2)23(15-22-11-12-26(39-4)27(16-22)40-14-8-13-38-3)17-24(32)25(35)19-34-29-28(30(36)31(29)37)33-18-21-9-6-5-7-10-21/h11-12,16,20-21,23-25,33-35H,5-10,13-15,17-19,32H2,1-4H3/t23-,24-,25-/m0/s1
• InChIKey: NURYPAKSZUPOLB-SDHOMARFSA-N
• XLogP: 3.70
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione (CID 87569892) is 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNc2c(NCC3CCCCC3)c(=O)c2=O)C(C)C)ccc1OC.

What is the InChIKey of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is NURYPAKSZUPOLB-SDHOMARFSA-N. The full InChI is InChI=1S/C31H49N3O6/c1-20(2)23(15-22-11-12-26(39-4)27(16-22)40-14-8-13-38-3)17-24(32)25(35)19-34-29-28(30(36)31(29)37)33-18-21-9-6-5-7-10-21/h11-12,16,20-21,23-25,33-35H,5-10,13-15,17-19,32H2,1-4H3/t23-,24-,25-/m0/s1.

What are the key properties of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione?

3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 559.75 g/mol, XLogP of 3.70, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(cyclohexylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87569892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).