[4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate

C26H30Br2N2O7 — CID 158703153

About [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate

[4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate (PubChem CID 158703153) has the molecular formula C26H30Br2N2O7 and a molecular weight of 644.35 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate
• PubChem CID: 158703153
• Molecular Formula: C26H30Br2N2O7
• Molecular Weight: 644.35 g/mol
• Exact Mass: 642.05
• IUPAC Name: [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate
• SMILES: [3H]C(C)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CN2C(=O)C(Br)=C(Br)C2=O)C(C)C)cc1
• InChI: InChI=1S/C26H30Br2N2O7/c1-5-21(33)37-13-17-8-6-16(7-9-17)10-20(32)15(4)29-24(34)19(14(2)3)11-18(31)12-30-25(35)22(27)23(28)26(30)36/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,29,34)/t15-,19-/m0/s1/i5T/t5?,15-,19-
• InChIKey: IHUJQTZCXOXTTG-RMLAYZEOSA-N
• XLogP: 3.36
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.35
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
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 [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate?

The IUPAC name of [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate (CID 158703153) is [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate is [3H]C(C)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CN2C(=O)C(Br)=C(Br)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate?

The InChIKey is IHUJQTZCXOXTTG-RMLAYZEOSA-N. The full InChI is InChI=1S/C26H30Br2N2O7/c1-5-21(33)37-13-17-8-6-16(7-9-17)10-20(32)15(4)29-24(34)19(14(2)3)11-18(31)12-30-25(35)22(27)23(28)26(30)36/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,29,34)/t15-,19-/m0/s1/i5T/t5?,15-,19-.

What are the key properties of [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate?

[4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate has a molecular weight of 644.35 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate is sourced from PubChem (CID 158703153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).