(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate

C30H35N3O7 — CID 175698151

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate (PubChem CID 175698151) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
• PubChem CID: 175698151
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C30H35N3O7/c1-17(2)15-24(29(37)40-33-25(34)13-14-26(33)35)31-28(36)27(18(3)4)32-30(38)39-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,17-18,23-24,27H,13-16H2,1-4H3,(H,31,36)(H,32,38)/t24-,27-/m0/s1
• InChIKey: PPQFEYHLPSFTNL-IGKIAQTJSA-N
• XLogP: 3.69
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate (CID 175698151) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?

The InChIKey is PPQFEYHLPSFTNL-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-17(2)15-24(29(37)40-33-25(34)13-14-26(33)35)31-28(36)27(18(3)4)32-30(38)39-16-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,17-18,23-24,27H,13-16H2,1-4H3,(H,31,36)(H,32,38)/t24-,27-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate?

(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 549.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 175698151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).