6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide

C28H39N5O7 — CID 118288433

About 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide

6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide (PubChem CID 118288433) has the molecular formula C28H39N5O7 and a molecular weight of 557.65 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
• PubChem CID: 118288433
• Molecular Formula: C28H39N5O7
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.28
• IUPAC Name: 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)COCC(=O)NCCO)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C28H39N5O7/c29-13-5-4-8-23(27(38)31-22-11-9-21(17-35)10-12-22)33-28(39)24(16-20-6-2-1-3-7-20)32-26(37)19-40-18-25(36)30-14-15-34/h1-3,6-7,9-12,23-24,34-35H,4-5,8,13-19,29H2,(H,30,36)(H,31,38)(H,32,37)(H,33,39)
• InChIKey: DJWIFCGYKCKBJQ-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 192.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	7
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 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide?

The IUPAC name of 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide (CID 118288433) is 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide.

What is the SMILES notation for 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide?

The canonical SMILES for 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)COCC(=O)NCCO)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide?

The InChIKey is DJWIFCGYKCKBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O7/c29-13-5-4-8-23(27(38)31-22-11-9-21(17-35)10-12-22)33-28(39)24(16-20-6-2-1-3-7-20)32-26(37)19-40-18-25(36)30-14-15-34/h1-3,6-7,9-12,23-24,34-35H,4-5,8,13-19,29H2,(H,30,36)(H,31,38)(H,32,37)(H,33,39).

What are the key properties of 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide?

6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide has a molecular weight of 557.65 g/mol, XLogP of -0.42, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide is sourced from PubChem (CID 118288433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).