[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate

C26H44N6O6 — CID 126714030

About [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate

[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate (PubChem CID 126714030) has the molecular formula C26H44N6O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate.

Molecular Properties

• Compound Name: [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
• PubChem CID: 126714030
• Molecular Formula: C26H44N6O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.33
• IUPAC Name: [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
• SMILES: CCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)O)NC(=O)C(NC(=O)C(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C26H44N6O6/c1-7-28-25(37)38-15-17-10-12-18(13-11-17)30-21(33)19(9-8-14-29-24(27)36)31-22(34)20(16(2)3)32-23(35)26(4,5)6/h10-13,16,19-20,24,29,36H,7-9,14-15,27H2,1-6H3,(H,28,37)(H,30,33)(H,31,34)(H,32,35)
• InChIKey: AWJLTOKOXDIEBR-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 183.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate?

The IUPAC name of [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate (CID 126714030) is [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate.

What is the SMILES notation for [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate?

The canonical SMILES for [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate is CCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)O)NC(=O)C(NC(=O)C(C)(C)C)C(C)C)cc1.

What is the InChIKey of [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate?

The InChIKey is AWJLTOKOXDIEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O6/c1-7-28-25(37)38-15-17-10-12-18(13-11-17)30-21(33)19(9-8-14-29-24(27)36)31-22(34)20(16(2)3)32-23(35)26(4,5)6/h10-13,16,19-20,24,29,36H,7-9,14-15,27H2,1-6H3,(H,28,37)(H,30,33)(H,31,34)(H,32,35).

What are the key properties of [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate?

[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate has a molecular weight of 536.67 g/mol, XLogP of 1.15, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate is sourced from PubChem (CID 126714030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).