2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

C39H51N5O9 — CID 177209449

About 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 177209449) has the molecular formula C39H51N5O9 and a molecular weight of 733.86 g/mol. Its IUPAC name is 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 177209449
• Molecular Formula: C39H51N5O9
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.37
• IUPAC Name: 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)c1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C39H51N5O9/c1-25(2)35(38(52)40-26(3)36(50)41-29-17-15-27(24-45)16-18-29)43-37(51)30(19-22-34(49)53-39(4,5)28-12-8-6-9-13-28)42-31(46)14-10-7-11-23-44-32(47)20-21-33(44)48/h6,8-9,12-13,15-18,20-21,25-26,30,35,45H,7,10-11,14,19,22-24H2,1-5H3,(H,40,52)(H,41,50)(H,42,46)(H,43,51)/t26-,30-,35-/m0/s1
• InChIKey: FOLVNQHEZSMUNY-LRVQLPGGSA-N
• XLogP: 2.99
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 177209449) is 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is CC(C)[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)c1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The InChIKey is FOLVNQHEZSMUNY-LRVQLPGGSA-N. The full InChI is InChI=1S/C39H51N5O9/c1-25(2)35(38(52)40-26(3)36(50)41-29-17-15-27(24-45)16-18-29)43-37(51)30(19-22-34(49)53-39(4,5)28-12-8-6-9-13-28)42-31(46)14-10-7-11-23-44-32(47)20-21-33(44)48/h6,8-9,12-13,15-18,20-21,25-26,30,35,45H,7,10-11,14,19,22-24H2,1-5H3,(H,40,52)(H,41,50)(H,42,46)(H,43,51)/t26-,30-,35-/m0/s1.

What are the key properties of 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?

2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 733.86 g/mol, XLogP of 2.99, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylpropan-2-yl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 177209449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).