2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid

C103H174N26O49 — CID 168511129

About 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid (PubChem CID 168511129) has the molecular formula C103H174N26O49 and a molecular weight of 2560.66 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid
• PubChem CID: 168511129
• Molecular Formula: C103H174N26O49
• Molecular Weight: 2560.66 g/mol
• Exact Mass: 2559.19
• IUPAC Name: 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid
• SMILES: CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(N)=O)C(NC(C)=O)C3O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCNC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(N)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C103H174N26O49/c1-36(104)82(149)128-66(46(11)136)96(163)114-42(7)88(155)126-58(30-130)92(159)108-28-20-19-22-56(94(161)112-38(3)84(151)116-44(9)98(165)166)122-64(142)26-24-54(80(106)147)124-86(153)40(5)110-90(157)48(13)170-78-70(120-52(17)140)100(169)172-62(34-134)76(78)177-102-69(119-51(16)139)74(146)75(61(33-133)174-102)176-103-71(121-53(18)141)79(77(63(35-135)175-103)178-101-68(118-50(15)138)73(145)72(144)60(32-132)173-101)171-49(14)91(158)111-41(6)87(154)125-55(81(107)148)25-27-65(143)123-57(95(162)113-39(4)85(152)117-45(10)99(167)168)23-21-29-109-93(160)59(31-131)127-89(156)43(8)115-97(164)67(47(12)137)129-83(150)37(2)105/h36-49,54-63,66-79,100-103,130-137,144-146,169H,19-35,104-105H2,1-18H3,(H2,106,147)(H2,107,148)(H,108,159)(H,109,160)(H,110,157)(H,111,158)(H,112,161)(H,113,162)(H,114,163)(H,115,164)(H,116,151)(H,117,152)(H,118,138)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,143)(H,124,153)(H,125,154)(H,126,155)(H,127,156)(H,128,149)(H,129,150)(H,165,166)(H,167,168)
• InChIKey: TWTRJAQFAIKDTN-UHFFFAOYSA-N
• XLogP: -22.11
• TPSA: 1178.85 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 49
• Rotatable Bonds: 73
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2560.66
LogP ≤ 5	-22.11
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	49

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-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid?

The IUPAC name of 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid (CID 168511129) is 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid.

What is the SMILES notation for 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid?

The canonical SMILES for 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid is CC(=O)NC1C(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(NC(C)=O)C4OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCNC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(N)=O)C(NC(C)=O)C3O)C(NC(C)=O)C2OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCNC(=O)C(CO)NC(=O)C(C)NC(=O)C(NC(=O)C(C)N)C(C)O)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-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid?

The InChIKey is TWTRJAQFAIKDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H174N26O49/c1-36(104)82(149)128-66(46(11)136)96(163)114-42(7)88(155)126-58(30-130)92(159)108-28-20-19-22-56(94(161)112-38(3)84(151)116-44(9)98(165)166)122-64(142)26-24-54(80(106)147)124-86(153)40(5)110-90(157)48(13)170-78-70(120-52(17)140)100(169)172-62(34-134)76(78)177-102-69(119-51(16)139)74(146)75(61(33-133)174-102)176-103-71(121-53(18)141)79(77(63(35-135)175-103)178-101-68(118-50(15)138)73(145)72(144)60(32-132)173-101)171-49(14)91(158)111-41(6)87(154)125-55(81(107)148)25-27-65(143)123-57(95(162)113-39(4)85(152)117-45(10)99(167)168)23-21-29-109-93(160)59(31-131)127-89(156)43(8)115-97(164)67(47(12)137)129-83(150)37(2)105/h36-49,54-63,66-79,100-103,130-137,144-146,169H,19-35,104-105H2,1-18H3,(H2,106,147)(H2,107,148)(H,108,159)(H,109,160)(H,110,157)(H,111,158)(H,112,161)(H,113,162)(H,114,163)(H,115,164)(H,116,151)(H,117,152)(H,118,138)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,143)(H,124,153)(H,125,154)(H,126,155)(H,127,156)(H,128,149)(H,129,150)(H,165,166)(H,167,168).

What are the key properties of 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid?

2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid has a molecular weight of 2560.66 g/mol, XLogP of -22.11, 73 rotatable bonds, 40 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[1-[[1-[[1-amino-5-[[5-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-[[2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 168511129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).