2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide

C30H48N8O10 — CID 170418986

About 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide

2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 170418986) has the molecular formula C30H48N8O10 and a molecular weight of 680.76 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide
• PubChem CID: 170418986
• Molecular Formula: C30H48N8O10
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.35
• IUPAC Name: 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide
• SMILES: CC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(C)O)C(C)O
• InChI: InChI=1S/C30H48N8O10/c1-17(39)13-33-24(43)14-35-30(48)27(18(2)40)38-29(47)22(6-4-5-11-31)36-26(45)16-34-28(46)23(37-25(44)15-32-19(3)41)12-20-7-9-21(42)10-8-20/h7-10,17-18,22-23,27,39-40,42H,4-6,11-16,31H2,1-3H3,(H,32,41)(H,33,43)(H,34,46)(H,35,48)(H,36,45)(H,37,44)(H,38,47)
• InChIKey: JAJXGGHKYRXCAL-UHFFFAOYSA-N
• XLogP: -4.24
• TPSA: 290.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide (CID 170418986) is 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide is CC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(=O)NCC(=O)NCC(C)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide?

The InChIKey is JAJXGGHKYRXCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N8O10/c1-17(39)13-33-24(43)14-35-30(48)27(18(2)40)38-29(47)22(6-4-5-11-31)36-26(45)16-34-28(46)23(37-25(44)15-32-19(3)41)12-20-7-9-21(42)10-8-20/h7-10,17-18,22-23,27,39-40,42H,4-6,11-16,31H2,1-3H3,(H,32,41)(H,33,43)(H,34,46)(H,35,48)(H,36,45)(H,37,44)(H,38,47).

What are the key properties of 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide?

2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 680.76 g/mol, XLogP of -4.24, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-6-amino-N-[3-hydroxy-1-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 170418986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).