[4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate

C28H41N5O7 — CID 123808470

About [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate

[4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate (PubChem CID 123808470) has the molecular formula C28H41N5O7 and a molecular weight of 559.66 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate
• PubChem CID: 123808470
• Molecular Formula: C28H41N5O7
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.30
• IUPAC Name: [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate
• SMILES: CC(C)c1cc(O)n(CCCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(N)=O)cc2)C(C)C)c1O
• InChI: InChI=1S/C28H41N5O7/c1-17(2)21-14-24(36)33(27(21)38)13-7-5-6-8-22(34)32-25(18(3)4)26(37)30-15-23(35)31-20-11-9-19(10-12-20)16-40-28(29)39/h9-12,14,17-18,25,36,38H,5-8,13,15-16H2,1-4H3,(H2,29,39)(H,30,37)(H,31,35)(H,32,34)
• InChIKey: GKCSEYCFRRFKNP-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 185.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate?

The IUPAC name of [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate (CID 123808470) is [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate.

What is the SMILES notation for [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate?

The canonical SMILES for [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate is CC(C)c1cc(O)n(CCCCCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(N)=O)cc2)C(C)C)c1O.

What is the InChIKey of [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate?

The InChIKey is GKCSEYCFRRFKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O7/c1-17(2)21-14-24(36)33(27(21)38)13-7-5-6-8-22(34)32-25(18(3)4)26(37)30-15-23(35)31-20-11-9-19(10-12-20)16-40-28(29)39/h9-12,14,17-18,25,36,38H,5-8,13,15-16H2,1-4H3,(H2,29,39)(H,30,37)(H,31,35)(H,32,34).

What are the key properties of [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate?

[4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate has a molecular weight of 559.66 g/mol, XLogP of 3.07, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl carbamate is sourced from PubChem (CID 123808470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).