(4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C26H41N4O9P — CID 67698713

About (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 67698713) has the molecular formula C26H41N4O9P and a molecular weight of 584.61 g/mol. Its IUPAC name is (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 67698713
• Molecular Formula: C26H41N4O9P
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.26
• IUPAC Name: (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CNC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCC1CCCCC1
• InChI: InChI=1S/C26H41N4O9P/c1-27-26(35)30-22(17-19-10-12-20(13-11-19)39-40(36,37)38)25(34)29-21(14-15-23(31)32)24(33)28-16-6-5-9-18-7-3-2-4-8-18/h10-13,18,21-22H,2-9,14-17H2,1H3,(H,28,33)(H,29,34)(H,31,32)(H2,27,30,35)(H2,36,37,38)/t21-,22-/m0/s1
• InChIKey: FMLHACMVMBRANE-VXKWHMMOSA-N
• XLogP: 2.21
• TPSA: 203.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 67698713) is (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid is CNC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCC1CCCCC1.

What is the InChIKey of (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is FMLHACMVMBRANE-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H41N4O9P/c1-27-26(35)30-22(17-19-10-12-20(13-11-19)39-40(36,37)38)25(34)29-21(14-15-23(31)32)24(33)28-16-6-5-9-18-7-3-2-4-8-18/h10-13,18,21-22H,2-9,14-17H2,1H3,(H,28,33)(H,29,34)(H,31,32)(H2,27,30,35)(H2,36,37,38)/t21-,22-/m0/s1.

What are the key properties of (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 584.61 g/mol, XLogP of 2.21, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-cyclohexylbutylamino)-4-[[(2S)-2-(methylcarbamoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67698713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).