2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C42H71N9O21 — CID 168511109

About 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 168511109) has the molecular formula C42H71N9O21 and a molecular weight of 1038.07 g/mol. Its IUPAC name is 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 168511109
• Molecular Formula: C42H71N9O21
• Molecular Weight: 1038.07 g/mol
• Exact Mass: 1037.48
• IUPAC Name: 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic 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)NC(=O)C(C)N)C(=O)NC(C)C(=O)O)C(=O)O)OC(CO)C(O)C1O
• InChI: InChI=1S/C42H71N9O21/c1-16(43)34(59)45-17(2)35(60)44-13-9-8-10-23(38(63)47-19(4)39(64)65)50-27(56)12-11-24(40(66)67)51-36(61)18(3)46-37(62)20(5)69-33-29(49-22(7)55)41(68)70-26(15-53)32(33)72-42-28(48-21(6)54)31(58)30(57)25(14-52)71-42/h16-20,23-26,28-33,41-42,52-53,57-58,68H,8-15,43H2,1-7H3,(H,44,60)(H,45,59)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,56)(H,51,61)(H,64,65)(H,66,67)
• InChIKey: RYIGLMSQYZSIRB-UHFFFAOYSA-N
• XLogP: -7.63
• TPSA: 471.49 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	1038.07
LogP ≤ 5	-7.63
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-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 168511109) is 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic 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)NC(=O)C(C)N)C(=O)NC(C)C(=O)O)C(=O)O)OC(CO)C(O)C1O.

What is the InChIKey of 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RYIGLMSQYZSIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H71N9O21/c1-16(43)34(59)45-17(2)35(60)44-13-9-8-10-23(38(63)47-19(4)39(64)65)50-27(56)12-11-24(40(66)67)51-36(61)18(3)46-37(62)20(5)69-33-29(49-22(7)55)41(68)70-26(15-53)32(33)72-42-28(48-21(6)54)31(58)30(57)25(14-52)71-42/h16-20,23-26,28-33,41-42,52-53,57-58,68H,8-15,43H2,1-7H3,(H,44,60)(H,45,59)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,56)(H,51,61)(H,64,65)(H,66,67).

What are the key properties of 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1038.07 g/mol, XLogP of -7.63, 28 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-[[6-[2-(2-aminopropanoylamino)propanoylamino]-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168511109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).