4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid

C82H136N20O44 — CID 168511182

About 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid

4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid (PubChem CID 168511182) has the molecular formula C82H136N20O44 and a molecular weight of 2106.09 g/mol. Its IUPAC name is 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid
• PubChem CID: 168511182
• Molecular Formula: C82H136N20O44
• Molecular Weight: 2106.09 g/mol
• Exact Mass: 2104.90
• IUPAC Name: 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic 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(CCCNC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)O)C(N)=O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3N)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCNC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)O)C(N)=O)C2NC(C)=O)C1O
• InChI: InChI=1S/C82H136N20O44/c1-28(67(123)99-39(65(86)121)14-16-49(112)97-41(75(131)92-30(3)77(133)134)12-10-18-88-73(129)43(22-103)101-71(127)37(83)20-51(114)115)90-69(125)32(5)138-63-55(95-35(8)110)79(137)140-47(26-107)61(63)146-81-54(94-34(7)109)59(120)60(46(25-106)142-81)144-82-56(96-36(9)111)64(62(48(27-108)143-82)145-80-53(85)58(119)57(118)45(24-105)141-80)139-33(6)70(126)91-29(2)68(124)100-40(66(87)122)15-17-50(113)98-42(76(132)93-31(4)78(135)136)13-11-19-89-74(130)44(23-104)102-72(128)38(84)21-52(116)117/h28-33,37-48,53-64,79-82,103-108,118-120,137H,10-27,83-85H2,1-9H3,(H2,86,121)(H2,87,122)(H,88,129)(H,89,130)(H,90,125)(H,91,126)(H,92,131)(H,93,132)(H,94,109)(H,95,110)(H,96,111)(H,97,112)(H,98,113)(H,99,123)(H,100,124)(H,101,127)(H,102,128)(H,114,115)(H,116,117)(H,133,134)(H,135,136)
• InChIKey: WHLOXUNSKMKUBG-UHFFFAOYSA-N
• XLogP: -19.52
• TPSA: 1035.31 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 43
• Rotatable Bonds: 61
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.09
LogP ≤ 5	-19.52
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid (CID 168511182) is 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic 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(CCCNC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)O)C(N)=O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3N)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCNC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)NC(C)C(=O)O)C(N)=O)C2NC(C)=O)C1O.

What is the InChIKey of 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid?

The InChIKey is WHLOXUNSKMKUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H136N20O44/c1-28(67(123)99-39(65(86)121)14-16-49(112)97-41(75(131)92-30(3)77(133)134)12-10-18-88-73(129)43(22-103)101-71(127)37(83)20-51(114)115)90-69(125)32(5)138-63-55(95-35(8)110)79(137)140-47(26-107)61(63)146-81-54(94-34(7)109)59(120)60(46(25-106)142-81)144-82-56(96-36(9)111)64(62(48(27-108)143-82)145-80-53(85)58(119)57(118)45(24-105)141-80)139-33(6)70(126)91-29(2)68(124)100-40(66(87)122)15-17-50(113)98-42(76(132)93-31(4)78(135)136)13-11-19-89-74(130)44(23-104)102-72(128)38(84)21-52(116)117/h28-33,37-48,53-64,79-82,103-108,118-120,137H,10-27,83-85H2,1-9H3,(H2,86,121)(H2,87,122)(H,88,129)(H,89,130)(H,90,125)(H,91,126)(H,92,131)(H,93,132)(H,94,109)(H,95,110)(H,96,111)(H,97,112)(H,98,113)(H,99,123)(H,100,124)(H,101,127)(H,102,128)(H,114,115)(H,116,117)(H,133,134)(H,135,136).

What are the key properties of 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid?

4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid has a molecular weight of 2106.09 g/mol, XLogP of -19.52, 61 rotatable bonds, 34 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[[4-[2-[2-[3-acetamido-5-[3-acetamido-5-[3-acetamido-4-[1-[[1-[[1-amino-5-[[5-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-1-(1-carboxyethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-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]-5-(1-carboxyethylamino)-5-oxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 168511182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).