[4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate

C43H54N5O10P — CID 168832492

About [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate

[4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate (PubChem CID 168832492) has the molecular formula C43H54N5O10P and a molecular weight of 831.90 g/mol. Its IUPAC name is [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate
• PubChem CID: 168832492
• Molecular Formula: C43H54N5O10P
• Molecular Weight: 831.90 g/mol
• Exact Mass: 831.36
• IUPAC Name: [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)CC(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1)C(=O)N1CC2CC2[C@H]1C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C43H54N5O10P/c1-27(2)21-36(47-42(53)35(46-39(51)20-15-28-9-5-3-6-10-28)22-29-13-17-33(18-14-29)58-59(55,56)57)43(54)48-26-32-23-34(32)40(48)37(49)24-31(16-19-38(44)50)41(52)45-25-30-11-7-4-8-12-30/h3-14,17-18,27,31-32,34-36,40H,15-16,19-26H2,1-2H3,(H2,44,50)(H,45,52)(H,46,51)(H,47,53)(H2,55,56,57)/t31-,32?,34?,35+,36?,40+/m1/s1
• InChIKey: KSJZCGMHWXHRIK-AAXYHHCUSA-N
• XLogP: 3.35
• TPSA: 234.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.90
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate (CID 168832492) is [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate is CC(C)CC(NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1)C(=O)N1CC2CC2[C@H]1C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccccc1.

What is the InChIKey of [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate?

The InChIKey is KSJZCGMHWXHRIK-AAXYHHCUSA-N. The full InChI is InChI=1S/C43H54N5O10P/c1-27(2)21-36(47-42(53)35(46-39(51)20-15-28-9-5-3-6-10-28)22-29-13-17-33(18-14-29)58-59(55,56)57)43(54)48-26-32-23-34(32)40(48)37(49)24-31(16-19-38(44)50)41(52)45-25-30-11-7-4-8-12-30/h3-14,17-18,27,31-32,34-36,40H,15-16,19-26H2,1-2H3,(H2,44,50)(H,45,52)(H,46,51)(H,47,53)(H2,55,56,57)/t31-,32?,34?,35+,36?,40+/m1/s1.

What are the key properties of [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate?

[4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate has a molecular weight of 831.90 g/mol, XLogP of 3.35, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[1-[(2S)-2-[(3R)-6-amino-3-(benzylcarbamoyl)-6-oxohexanoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 168832492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).