[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane

C26H44N4O7S — CID 163384664

About [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane

[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane (PubChem CID 163384664) has the molecular formula C26H44N4O7S and a molecular weight of 556.73 g/mol. Its IUPAC name is [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane
• PubChem CID: 163384664
• Molecular Formula: C26H44N4O7S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.29
• IUPAC Name: [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane
• SMILES: CC.CC(C)C(NC(=O)CC(C)(S)OCCC(C)(C)N)C(=O)NCC(=O)Nc1ccc(COC(=O)O)cc1
• InChI: InChI=1S/C24H38N4O7S.C2H6/c1-15(2)20(28-18(29)12-24(5,36)35-11-10-23(3,4)25)21(31)26-13-19(30)27-17-8-6-16(7-9-17)14-34-22(32)33;1-2/h6-9,15,20,36H,10-14,25H2,1-5H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33);1-2H3
• InChIKey: RWYDXESWPJEUBY-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 169.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane?

The IUPAC name of [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane (CID 163384664) is [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane.

What is the SMILES notation for [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane?

The canonical SMILES for [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane is CC.CC(C)C(NC(=O)CC(C)(S)OCCC(C)(C)N)C(=O)NCC(=O)Nc1ccc(COC(=O)O)cc1.

What is the InChIKey of [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane?

The InChIKey is RWYDXESWPJEUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O7S.C2H6/c1-15(2)20(28-18(29)12-24(5,36)35-11-10-23(3,4)25)21(31)26-13-19(30)27-17-8-6-16(7-9-17)14-34-22(32)33;1-2/h6-9,15,20,36H,10-14,25H2,1-5H3,(H,26,31)(H,27,30)(H,28,29)(H,32,33);1-2H3.

What are the key properties of [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane?

[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane has a molecular weight of 556.73 g/mol, XLogP of 3.28, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane is sourced from PubChem (CID 163384664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).