[(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+)

C25H35N4O2Rb — CID 171639637

About [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+)

[(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+) (PubChem CID 171639637) has the molecular formula C25H35N4O2Rb and a molecular weight of 509.05 g/mol. Its IUPAC name is [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+).

Molecular Properties

• Compound Name: [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+)
• PubChem CID: 171639637
• Molecular Formula: C25H35N4O2Rb
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.19
• IUPAC Name: [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+)
• SMILES: CC(C)CCCCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H]([NH-])CN.[Rb+]
• InChI: InChI=1S/C25H35N4O2.Rb/c1-18(2)8-6-7-15-28-25(31)23(29-24(30)22(27)17-26)16-19-11-13-21(14-12-19)20-9-4-3-5-10-20;/h3-5,9-14,18,22-23,27H,6-8,15-17,26H2,1-2H3,(H,28,31)(H,29,30);/q-1;+1/t22-,23-;/m1./s1
• InChIKey: IGNBZMWIFIPAOL-OHIDFYLOSA-N
• XLogP: 0.71
• TPSA: 108.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+)?

The IUPAC name of [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+) (CID 171639637) is [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+).

What is the SMILES notation for [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+)?

The canonical SMILES for [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+) is CC(C)CCCCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H]([NH-])CN.[Rb+].

What is the InChIKey of [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+)?

The InChIKey is IGNBZMWIFIPAOL-OHIDFYLOSA-N. The full InChI is InChI=1S/C25H35N4O2.Rb/c1-18(2)8-6-7-15-28-25(31)23(29-24(30)22(27)17-26)16-19-11-13-21(14-12-19)20-9-4-3-5-10-20;/h3-5,9-14,18,22-23,27H,6-8,15-17,26H2,1-2H3,(H,28,31)(H,29,30);/q-1;+1/t22-,23-;/m1./s1.

What are the key properties of [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+)?

[(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+) has a molecular weight of 509.05 g/mol, XLogP of 0.71, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-amino-1-[[(2R)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]azanide;rubidium(1+) is sourced from PubChem (CID 171639637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).