[4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate

C35H54N6O8S — CID 123229793

About [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate

[4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate (PubChem CID 123229793) has the molecular formula C35H54N6O8S and a molecular weight of 718.92 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
• PubChem CID: 123229793
• Molecular Formula: C35H54N6O8S
• Molecular Weight: 718.92 g/mol
• Exact Mass: 718.37
• IUPAC Name: [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
• SMILES: CCC(C)Sc1cc(O)n(CCCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)N(C)C(C(N)=O)C(C)C)cc2)C(C)C)c1O
• InChI: InChI=1S/C35H54N6O8S/c1-8-23(6)50-26-18-29(44)41(34(26)47)17-11-9-10-12-27(42)39-30(21(2)3)33(46)37-19-28(43)38-25-15-13-24(14-16-25)20-49-35(48)40(7)31(22(4)5)32(36)45/h13-16,18,21-23,30-31,44,47H,8-12,17,19-20H2,1-7H3,(H2,36,45)(H,37,46)(H,38,43)(H,39,42)
• InChIKey: OHOBOXJPUHFWHF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 205.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.92
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?

The IUPAC name of [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate (CID 123229793) is [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate.

What is the SMILES notation for [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?

The canonical SMILES for [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate is CCC(C)Sc1cc(O)n(CCCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)N(C)C(C(N)=O)C(C)C)cc2)C(C)C)c1O.

What is the InChIKey of [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?

The InChIKey is OHOBOXJPUHFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N6O8S/c1-8-23(6)50-26-18-29(44)41(34(26)47)17-11-9-10-12-27(42)39-30(21(2)3)33(46)37-19-28(43)38-25-15-13-24(14-16-25)20-49-35(48)40(7)31(22(4)5)32(36)45/h13-16,18,21-23,30-31,44,47H,8-12,17,19-20H2,1-7H3,(H2,36,45)(H,37,46)(H,38,43)(H,39,42).

What are the key properties of [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?

[4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate has a molecular weight of 718.92 g/mol, XLogP of 4.32, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(3-butan-2-ylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 123229793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).