[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C38H54N4O9 — CID 159564876

About [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 159564876) has the molecular formula C38H54N4O9 and a molecular weight of 710.87 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 159564876
• Molecular Formula: C38H54N4O9
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.39
• IUPAC Name: [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[C@H](NC(=O)CCCCCCC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C38H54N4O9/c1-25(2)35(41-32(46)15-9-7-6-8-13-29(43)23-42-33(47)20-21-34(42)48)30(44)22-27(12-10-11-14-31(39)45)36(49)40-28-18-16-26(17-19-28)24-51-37(50)38(3,4)5/h16-21,25,27,35H,6-15,22-24H2,1-5H3,(H2,39,45)(H,40,49)(H,41,46)/t27-,35+/m1/s1
• InChIKey: CXGHQASNJUCFRF-URNDWHGUSA-N
• XLogP: 4.31
• TPSA: 199.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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 [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 159564876) is [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@H](NC(=O)CCCCCCC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCCC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is CXGHQASNJUCFRF-URNDWHGUSA-N. The full InChI is InChI=1S/C38H54N4O9/c1-25(2)35(41-32(46)15-9-7-6-8-13-29(43)23-42-33(47)20-21-34(42)48)30(44)22-27(12-10-11-14-31(39)45)36(49)40-28-18-16-26(17-19-28)24-51-37(50)38(3,4)5/h16-21,25,27,35H,6-15,22-24H2,1-5H3,(H2,39,45)(H,40,49)(H,41,46)/t27-,35+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 710.87 g/mol, XLogP of 4.31, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[[9-(2,5-dioxopyrrol-1-yl)-8-oxononanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159564876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).