[4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C25H42N3O7PS — CID 10507070

About [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 10507070) has the molecular formula C25H42N3O7PS and a molecular weight of 559.67 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 10507070
• Molecular Formula: C25H42N3O7PS
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.25
• IUPAC Name: [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CCCCCN(CCCCC)C(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
• InChI: InChI=1S/C25H42N3O7PS/c1-5-7-9-15-28(16-10-8-6-2)25(31)23(18-37-4)27-24(30)22(26-19(3)29)17-20-11-13-21(14-12-20)35-36(32,33)34/h11-14,22-23H,5-10,15-18H2,1-4H3,(H,26,29)(H,27,30)(H2,32,33,34)/t22-,23-/m0/s1
• InChIKey: ZIBFDAZSPSCLFW-GOTSBHOMSA-N
• XLogP: 3.26
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
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 [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 10507070) is [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CCCCCN(CCCCC)C(=O)[C@H](CSC)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O.

What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is ZIBFDAZSPSCLFW-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H42N3O7PS/c1-5-7-9-15-28(16-10-8-6-2)25(31)23(18-37-4)27-24(30)22(26-19(3)29)17-20-11-13-21(14-12-20)35-36(32,33)34/h11-14,22-23H,5-10,15-18H2,1-4H3,(H,26,29)(H,27,30)(H2,32,33,34)/t22-,23-/m0/s1.

What are the key properties of [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 559.67 g/mol, XLogP of 3.26, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10507070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).