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

C33H48Br2N6O8 — CID 170256126

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

N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide (PubChem CID 170256126) has the molecular formula C33H48Br2N6O8 and a molecular weight of 816.59 g/mol. Its IUPAC name is N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide
• PubChem CID: 170256126
• Molecular Formula: C33H48Br2N6O8
• Molecular Weight: 816.59 g/mol
• Exact Mass: 814.19
• IUPAC Name: N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide
• SMILES: CC(C)C(NC(=O)CCC(C)(C)OCCC(C)(C)N1C(=O)C(Br)=C(Br)C1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C33H48Br2N6O8/c1-19(2)26(28(45)39-22(8-7-16-37-31(36)48)27(44)38-21-11-9-20(18-42)10-12-21)40-23(43)13-14-33(5,6)49-17-15-32(3,4)41-29(46)24(34)25(35)30(41)47/h9-12,19,22,26,42H,7-8,13-18H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)(H3,36,37,48)/t22-,26?/m0/s1
• InChIKey: IKCXHKYCQJTVMQ-CHQVSRGASA-N
• XLogP: 3.31
• TPSA: 209.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.59
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide?

The IUPAC name of N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide (CID 170256126) is N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide.

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

The canonical SMILES for N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide is CC(C)C(NC(=O)CCC(C)(C)OCCC(C)(C)N1C(=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 N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide?

The InChIKey is IKCXHKYCQJTVMQ-CHQVSRGASA-N. The full InChI is InChI=1S/C33H48Br2N6O8/c1-19(2)26(28(45)39-22(8-7-16-37-31(36)48)27(44)38-21-11-9-20(18-42)10-12-21)40-23(43)13-14-33(5,6)49-17-15-32(3,4)41-29(46)24(34)25(35)30(41)47/h9-12,19,22,26,42H,7-8,13-18H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)(H3,36,37,48)/t22-,26?/m0/s1.

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

N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide has a molecular weight of 816.59 g/mol, XLogP of 3.31, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide is sourced from PubChem (CID 170256126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).