[4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate

C38H54N7O12P — CID 24768133

About [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate

[4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate (PubChem CID 24768133) has the molecular formula C38H54N7O12P and a molecular weight of 831.86 g/mol. Its IUPAC name is [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate
• PubChem CID: 24768133
• Molecular Formula: C38H54N7O12P
• Molecular Weight: 831.86 g/mol
• Exact Mass: 831.36
• IUPAC Name: [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O
• InChI: InChI=1S/C38H54N7O12P/c1-22(2)20-29(38(53)45-19-7-10-30(45)37(52)42-27(16-17-31(39)47)35(50)44-33(23(3)46)34(40)49)43-36(51)28(41-32(48)18-13-24-8-5-4-6-9-24)21-25-11-14-26(15-12-25)57-58(54,55)56/h4-6,8-9,11-12,14-15,22-23,27-30,33,46H,7,10,13,16-21H2,1-3H3,(H2,39,47)(H2,40,49)(H,41,48)(H,42,52)(H,43,51)(H,44,50)(H2,54,55,56)/t23?,27-,28-,29-,30-,33-/m0/s1
• InChIKey: OTFYTTXOONHBQZ-QVOPCJNRSA-N
• XLogP: -0.56
• TPSA: 309.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.86
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate (CID 24768133) is [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-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-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)C(C)O.

What is the InChIKey of [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate?

The InChIKey is OTFYTTXOONHBQZ-QVOPCJNRSA-N. The full InChI is InChI=1S/C38H54N7O12P/c1-22(2)20-29(38(53)45-19-7-10-30(45)37(52)42-27(16-17-31(39)47)35(50)44-33(23(3)46)34(40)49)43-36(51)28(41-32(48)18-13-24-8-5-4-6-9-24)21-25-11-14-26(15-12-25)57-58(54,55)56/h4-6,8-9,11-12,14-15,22-23,27-30,33,46H,7,10,13,16-21H2,1-3H3,(H2,39,47)(H2,40,49)(H,41,48)(H,42,52)(H,43,51)(H,44,50)(H2,54,55,56)/t23?,27-,28-,29-,30-,33-/m0/s1.

What are the key properties of [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate?

[4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate has a molecular weight of 831.86 g/mol, XLogP of -0.56, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-(3-phenylpropanoylamino)propyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 24768133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).