2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid

C29H50N8O14 — CID 168511139

About 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid

2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid (PubChem CID 168511139) has the molecular formula C29H50N8O14 and a molecular weight of 734.76 g/mol. Its IUPAC name is 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid
• PubChem CID: 168511139
• Molecular Formula: C29H50N8O14
• Molecular Weight: 734.76 g/mol
• Exact Mass: 734.34
• IUPAC Name: 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid
• SMILES: CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(N)=O)C(=O)NC(C)C(=O)O)C(N)=O
• InChI: InChI=1S/C29H50N8O14/c1-11(33-26(45)13(3)50-22-20(35-14(4)39)29(49)51-18(10-38)21(22)41)25(44)37-16(24(32)43)8-9-19(40)36-17(7-5-6-15(30)23(31)42)27(46)34-12(2)28(47)48/h11-13,15-18,20-22,29,38,41,49H,5-10,30H2,1-4H3,(H2,31,42)(H2,32,43)(H,33,45)(H,34,46)(H,35,39)(H,36,40)(H,37,44)(H,47,48)
• InChIKey: UDVTUBUKMYYWCJ-UHFFFAOYSA-N
• XLogP: -6.35
• TPSA: 374.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.76
LogP ≤ 5	-6.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid (CID 168511139) is 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid is CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(N)C(N)=O)C(=O)NC(C)C(=O)O)C(N)=O.

What is the InChIKey of 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid?

The InChIKey is UDVTUBUKMYYWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N8O14/c1-11(33-26(45)13(3)50-22-20(35-14(4)39)29(49)51-18(10-38)21(22)41)25(44)37-16(24(32)43)8-9-19(40)36-17(7-5-6-15(30)23(31)42)27(46)34-12(2)28(47)48/h11-13,15-18,20-22,29,38,41,49H,5-10,30H2,1-4H3,(H2,31,42)(H2,32,43)(H,33,45)(H,34,46)(H,35,39)(H,36,40)(H,37,44)(H,47,48).

What are the key properties of 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid?

2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid has a molecular weight of 734.76 g/mol, XLogP of -6.35, 21 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid is sourced from PubChem (CID 168511139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).