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

C26H33N4O7P — CID 24768183

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

[4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 24768183) has the molecular formula C26H33N4O7P and a molecular weight of 544.55 g/mol. Its IUPAC name is [4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 24768183
• Molecular Formula: C26H33N4O7P
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.21
• IUPAC Name: [4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NC(C)C
• InChI: InChI=1S/C26H33N4O7P/c1-16(2)13-22(25(32)28-17(3)4)30-26(33)23(29-24(31)20-9-5-19(15-27)6-10-20)14-18-7-11-21(12-8-18)37-38(34,35)36/h5-12,16-17,22-23H,13-14H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)(H2,34,35,36)/t22-,23-/m0/s1
• InChIKey: JWLPLFCJJKGTQF-GOTSBHOMSA-N
• XLogP: 2.43
• TPSA: 177.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 24768183) is [4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

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

The canonical SMILES for [4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NC(C)C.

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

The InChIKey is JWLPLFCJJKGTQF-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H33N4O7P/c1-16(2)13-22(25(32)28-17(3)4)30-26(33)23(29-24(31)20-9-5-19(15-27)6-10-20)14-18-7-11-21(12-8-18)37-38(34,35)36/h5-12,16-17,22-23H,13-14H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)(H2,34,35,36)/t22-,23-/m0/s1.

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

[4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 544.55 g/mol, XLogP of 2.43, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[(4-cyanobenzoyl)amino]-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 24768183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).