3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione

C31H51N3O5 — CID 87570165

About 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione

3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 87570165) has the molecular formula C31H51N3O5 and a molecular weight of 545.77 g/mol. Its IUPAC name is 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 87570165
• Molecular Formula: C31H51N3O5
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.38
• IUPAC Name: 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione
• SMILES: CCCCC(C)(C)N(C)c1c(NC[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCC)c2)C(C)C)c(=O)c1=O
• InChI: InChI=1S/C31H51N3O5/c1-9-11-14-31(5,6)34(7)28-27(29(36)30(28)37)33-19-24(35)23(32)18-22(20(3)4)16-21-12-13-25(38-8)26(17-21)39-15-10-2/h12-13,17,20,22-24,33,35H,9-11,14-16,18-19,32H2,1-8H3/t22-,23-,24-/m0/s1
• InChIKey: GPOQHRNWZSAEKM-HJOGWXRNSA-N
• XLogP: 4.49
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione (CID 87570165) is 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione is CCCCC(C)(C)N(C)c1c(NC[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCC)c2)C(C)C)c(=O)c1=O.

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

The InChIKey is GPOQHRNWZSAEKM-HJOGWXRNSA-N. The full InChI is InChI=1S/C31H51N3O5/c1-9-11-14-31(5,6)34(7)28-27(29(36)30(28)37)33-19-24(35)23(32)18-22(20(3)4)16-21-12-13-25(38-8)26(17-21)39-15-10-2/h12-13,17,20,22-24,33,35H,9-11,14-16,18-19,32H2,1-8H3/t22-,23-,24-/m0/s1.

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

3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 545.77 g/mol, XLogP of 4.49, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[(4-methoxy-3-propoxyphenyl)methyl]-6-methylheptyl]amino]-4-[methyl(2-methylhexan-2-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87570165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).