2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid

C42H72N10O20 — CID 168511093

About 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid (PubChem CID 168511093) has the molecular formula C42H72N10O20 and a molecular weight of 1037.09 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid
• PubChem CID: 168511093
• Molecular Formula: C42H72N10O20
• Molecular Weight: 1037.09 g/mol
• Exact Mass: 1036.49
• IUPAC Name: 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid
• SMILES: CC(=O)NC1C(OC2C(CO)OC(O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)C(C)N)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(N)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C42H72N10O20/c1-16(43)35(61)45-13-9-8-10-24(39(65)47-17(2)36(62)48-19(4)40(66)67)51-27(57)12-11-23(34(44)60)52-37(63)18(3)46-38(64)20(5)69-33-29(50-22(7)56)41(68)70-26(15-54)32(33)72-42-28(49-21(6)55)31(59)30(58)25(14-53)71-42/h16-20,23-26,28-33,41-42,53-54,58-59,68H,8-15,43H2,1-7H3,(H2,44,60)(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,57)(H,52,63)(H,66,67)
• InChIKey: RFFQXYNMAAKXPS-UHFFFAOYSA-N
• XLogP: -8.23
• TPSA: 477.28 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.09
LogP ≤ 5	-8.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

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-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid?

The IUPAC name of 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid (CID 168511093) is 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid.

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

The canonical SMILES for 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid is CC(=O)NC1C(OC2C(CO)OC(O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)C(C)N)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(N)=O)OC(CO)C(O)C1O.

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

The InChIKey is RFFQXYNMAAKXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N10O20/c1-16(43)35(61)45-13-9-8-10-24(39(65)47-17(2)36(62)48-19(4)40(66)67)51-27(57)12-11-23(34(44)60)52-37(63)18(3)46-38(64)20(5)69-33-29(50-22(7)56)41(68)70-26(15-54)32(33)72-42-28(49-21(6)55)31(59)30(58)25(14-53)71-42/h16-20,23-26,28-33,41-42,53-54,58-59,68H,8-15,43H2,1-7H3,(H2,44,60)(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,57)(H,52,63)(H,66,67).

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

2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 1037.09 g/mol, XLogP of -8.23, 28 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 168511093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).