methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C32H43N4O9P — CID 25108665

About methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 25108665) has the molecular formula C32H43N4O9P and a molecular weight of 658.69 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 25108665
• Molecular Formula: C32H43N4O9P
• Molecular Weight: 658.69 g/mol
• Exact Mass: 658.28
• IUPAC Name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C32H43N4O9P/c1-21(2)31(46(42,44-24-13-8-6-9-14-24)45-25-15-10-7-11-16-25)35-30(40)26-17-12-20-36(26)32(41)23(4)34-29(39)22(3)33-27(37)18-19-28(38)43-5/h6-11,13-16,21-23,26,31H,12,17-20H2,1-5H3,(H,33,37)(H,34,39)(H,35,40)/t22-,23-,26-,31+/m0/s1
• InChIKey: HVXLEJKJZYYKKT-PGNPNZOKSA-N
• XLogP: 3.39
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.69
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 25108665) is methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1.

What is the InChIKey of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is HVXLEJKJZYYKKT-PGNPNZOKSA-N. The full InChI is InChI=1S/C32H43N4O9P/c1-21(2)31(46(42,44-24-13-8-6-9-14-24)45-25-15-10-7-11-16-25)35-30(40)26-17-12-20-36(26)32(41)23(4)34-29(39)22(3)33-27(37)18-19-28(38)43-5/h6-11,13-16,21-23,26,31H,12,17-20H2,1-5H3,(H,33,37)(H,34,39)(H,35,40)/t22-,23-,26-,31+/m0/s1.

What are the key properties of methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?

methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 658.69 g/mol, XLogP of 3.39, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-diphenoxyphosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 25108665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).