(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate

C43H60N8O10 — CID 10629378

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate (PubChem CID 10629378) has the molecular formula C43H60N8O10 and a molecular weight of 849.00 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
• PubChem CID: 10629378
• Molecular Formula: C43H60N8O10
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.44
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C43H60N8O10/c1-25(2)22-31(46-38(55)30(45)12-8-20-44)39(56)48-33(24-27-10-6-5-7-11-27)42(59)50-21-9-13-34(50)41(58)47-32(23-28-14-16-29(52)17-15-28)40(57)49-37(26(3)4)43(60)61-51-35(53)18-19-36(51)54/h5-7,10-11,14-17,25-26,30-34,37,52H,8-9,12-13,18-24,44-45H2,1-4H3,(H,46,55)(H,47,58)(H,48,56)(H,49,57)/t30-,31-,32+,33+,34-,37-/m0/s1
• InChIKey: OBSSSLIBRUWCIC-KELCDIBPSA-N
• XLogP: 0.48
• TPSA: 272.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate (CID 10629378) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate is CC(C)C[C@H](NC(=O)[C@@H](N)CCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate?

The InChIKey is OBSSSLIBRUWCIC-KELCDIBPSA-N. The full InChI is InChI=1S/C43H60N8O10/c1-25(2)22-31(46-38(55)30(45)12-8-20-44)39(56)48-33(24-27-10-6-5-7-11-27)42(59)50-21-9-13-34(50)41(58)47-32(23-28-14-16-29(52)17-15-28)40(57)49-37(26(3)4)43(60)61-51-35(53)18-19-36(51)54/h5-7,10-11,14-17,25-26,30-34,37,52H,8-9,12-13,18-24,44-45H2,1-4H3,(H,46,55)(H,47,58)(H,48,56)(H,49,57)/t30-,31-,32+,33+,34-,37-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate?

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate has a molecular weight of 849.00 g/mol, XLogP of 0.48, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10629378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).