[4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C27H38N3O7P — CID 10506804

About [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 10506804) has the molecular formula C27H38N3O7P and a molecular weight of 547.59 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 10506804
• Molecular Formula: C27H38N3O7P
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.24
• IUPAC Name: [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H38N3O7P/c1-17(2)14-24(26(32)28-16-21-6-10-22(11-7-21)18(3)4)30-27(33)25(29-19(5)31)15-20-8-12-23(13-9-20)37-38(34,35)36/h6-13,17-18,24-25H,14-16H2,1-5H3,(H,28,32)(H,29,31)(H,30,33)(H2,34,35,36)/t24-,25-/m0/s1
• InChIKey: DBEOFCBXHXKBSA-DQEYMECFSA-N
• XLogP: 3.18
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 10506804) is [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C(C)C)cc1.

What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is DBEOFCBXHXKBSA-DQEYMECFSA-N. The full InChI is InChI=1S/C27H38N3O7P/c1-17(2)14-24(26(32)28-16-21-6-10-22(11-7-21)18(3)4)30-27(33)25(29-19(5)31)15-20-8-12-23(13-9-20)37-38(34,35)36/h6-13,17-18,24-25H,14-16H2,1-5H3,(H,28,32)(H,29,31)(H,30,33)(H2,34,35,36)/t24-,25-/m0/s1.

What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 547.59 g/mol, XLogP of 3.18, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-acetamido-3-[[(2S)-4-methyl-1-oxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10506804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).