(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate

C48H68N8O12 — CID 10748425

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate (PubChem CID 10748425) has the molecular formula C48H68N8O12 and a molecular weight of 949.12 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate
• PubChem CID: 10748425
• Molecular Formula: C48H68N8O12
• Molecular Weight: 949.12 g/mol
• Exact Mass: 948.50
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C48H68N8O12/c1-28(2)25-36(46(65)68-56-38(58)21-22-39(56)59)52-41(60)33(15-11-23-49)50-44(63)40(29(3)4)54-42(61)34(26-31-17-19-32(57)20-18-31)51-43(62)37-16-12-24-55(37)45(64)35(27-30-13-9-8-10-14-30)53-47(66)67-48(5,6)7/h8-10,13-14,17-20,28-29,33-37,40,57H,11-12,15-16,21-27,49H2,1-7H3,(H,50,63)(H,51,62)(H,52,60)(H,53,66)(H,54,61)/t33-,34+,35-,36-,37-,40-/m0/s1
• InChIKey: COBTZRKBGZGCGM-WKQCCZBASA-N
• XLogP: 2.05
• TPSA: 284.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.12
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate (CID 10748425) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate?

The InChIKey is COBTZRKBGZGCGM-WKQCCZBASA-N. The full InChI is InChI=1S/C48H68N8O12/c1-28(2)25-36(46(65)68-56-38(58)21-22-39(56)59)52-41(60)33(15-11-23-49)50-44(63)40(29(3)4)54-42(61)34(26-31-17-19-32(57)20-18-31)51-43(62)37-16-12-24-55(37)45(64)35(27-30-13-9-8-10-14-30)53-47(66)67-48(5,6)7/h8-10,13-14,17-20,28-29,33-37,40,57H,11-12,15-16,21-27,49H2,1-7H3,(H,50,63)(H,51,62)(H,52,60)(H,53,66)(H,54,61)/t33-,34+,35-,36-,37-,40-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate?

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate has a molecular weight of 949.12 g/mol, XLogP of 2.05, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10748425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).