[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate

C32H43N6O12P — CID 90684370

About [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 90684370) has the molecular formula C32H43N6O12P and a molecular weight of 734.70 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 90684370
• Molecular Formula: C32H43N6O12P
• Molecular Weight: 734.70 g/mol
• Exact Mass: 734.27
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CO
• InChI: InChI=1S/C32H43N6O12P/c1-19(34-30(44)26(18-41)37-29(43)24(33)14-20-6-3-2-4-7-20)28(42)36-25(15-21-9-11-23(12-10-21)50-51(47,48)49)32(46)38-13-5-8-27(38)31(45)35-22(16-39)17-40/h2-4,6-7,9-12,16,19,22,24-27,40-41H,5,8,13-15,17-18,33H2,1H3,(H,34,44)(H,35,45)(H,36,42)(H,37,43)(H2,47,48,49)/t19-,22+,24-,25-,26-,27-/m0/s1
• InChIKey: DKVDYWMOEHHLIN-VBZOFCMBSA-N
• XLogP: -2.60
• TPSA: 287.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.70
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 90684370) is [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate is C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CO.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is DKVDYWMOEHHLIN-VBZOFCMBSA-N. The full InChI is InChI=1S/C32H43N6O12P/c1-19(34-30(44)26(18-41)37-29(43)24(33)14-20-6-3-2-4-7-20)28(42)36-25(15-21-9-11-23(12-10-21)50-51(47,48)49)32(46)38-13-5-8-27(38)31(45)35-22(16-39)17-40/h2-4,6-7,9-12,16,19,22,24-27,40-41H,5,8,13-15,17-18,33H2,1H3,(H,34,44)(H,35,45)(H,36,42)(H,37,43)(H2,47,48,49)/t19-,22+,24-,25-,26-,27-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 734.70 g/mol, XLogP of -2.60, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[(2S)-2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 90684370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).