3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H38Br2N6O9 — CID 170256108

About 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 170256108) has the molecular formula C28H38Br2N6O9 and a molecular weight of 762.45 g/mol. Its IUPAC name is 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 170256108
• Molecular Formula: C28H38Br2N6O9
• Molecular Weight: 762.45 g/mol
• Exact Mass: 760.11
• IUPAC Name: 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCCCOCCN1C(=O)C(Br)=C(Br)C1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C28H38Br2N6O9/c1-16(2)22(35-28(43)45-13-4-12-44-14-11-36-25(40)20(29)21(30)26(36)41)24(39)34-19(5-3-10-32-27(31)42)23(38)33-18-8-6-17(15-37)7-9-18/h6-9,16,19,22,37H,3-5,10-15H2,1-2H3,(H,33,38)(H,34,39)(H,35,43)(H3,31,32,42)/t19-,22-/m0/s1
• InChIKey: FACQKCXOYXBZJA-UGKGYDQZSA-N
• XLogP: 1.58
• TPSA: 218.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.45
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
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 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 170256108) is 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCCCOCCN1C(=O)C(Br)=C(Br)C1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FACQKCXOYXBZJA-UGKGYDQZSA-N. The full InChI is InChI=1S/C28H38Br2N6O9/c1-16(2)22(35-28(43)45-13-4-12-44-14-11-36-25(40)20(29)21(30)26(36)41)24(39)34-19(5-3-10-32-27(31)42)23(38)33-18-8-6-17(15-37)7-9-18/h6-9,16,19,22,37H,3-5,10-15H2,1-2H3,(H,33,38)(H,34,39)(H,35,43)(H3,31,32,42)/t19-,22-/m0/s1.

What are the key properties of 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 762.45 g/mol, XLogP of 1.58, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170256108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).