[5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate

C37H46N5O10PS — CID 90049458

About [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate

[5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate (PubChem CID 90049458) has the molecular formula C37H46N5O10PS and a molecular weight of 783.84 g/mol. Its IUPAC name is [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate
• PubChem CID: 90049458
• Molecular Formula: C37H46N5O10PS
• Molecular Weight: 783.84 g/mol
• Exact Mass: 783.27
• IUPAC Name: [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cnc(OP(=O)(O)O)s2)CC1C)C(=O)C1(C)CO1
• InChI: InChI=1S/C37H46N5O10PS/c1-22(2)17-27(31(43)37(4)21-51-37)40-33(45)29(19-25-13-9-6-10-14-25)42-23(3)18-28(35(42)47)41-32(44)26(16-15-24-11-7-5-8-12-24)39-34(46)30-20-38-36(54-30)52-53(48,49)50/h5-14,20,22-23,26-29H,15-19,21H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)(H2,48,49,50)/t23?,26-,27-,28-,29-,37?/m0/s1
• InChIKey: NOWBARXPMOLAJW-BAHIMRRRSA-N
• XLogP: 2.95
• TPSA: 216.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.84
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate?

The IUPAC name of [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate (CID 90049458) is [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate.

What is the SMILES notation for [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate?

The canonical SMILES for [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cnc(OP(=O)(O)O)s2)CC1C)C(=O)C1(C)CO1.

What is the InChIKey of [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate?

The InChIKey is NOWBARXPMOLAJW-BAHIMRRRSA-N. The full InChI is InChI=1S/C37H46N5O10PS/c1-22(2)17-27(31(43)37(4)21-51-37)40-33(45)29(19-25-13-9-6-10-14-25)42-23(3)18-28(35(42)47)41-32(44)26(16-15-24-11-7-5-8-12-24)39-34(46)30-20-38-36(54-30)52-53(48,49)50/h5-14,20,22-23,26-29H,15-19,21H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)(H2,48,49,50)/t23?,26-,27-,28-,29-,37?/m0/s1.

What are the key properties of [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate?

[5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate has a molecular weight of 783.84 g/mol, XLogP of 2.95, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-[[(3S)-5-methyl-1-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxopyrrolidin-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamoyl]-1,3-thiazol-2-yl] dihydrogen phosphate is sourced from PubChem (CID 90049458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).