4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

C57H83N9O21S2 — CID 122484599

About 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 122484599) has the molecular formula C57H83N9O21S2 and a molecular weight of 1294.47 g/mol. Its IUPAC name is 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 122484599
• Molecular Formula: C57H83N9O21S2
• Molecular Weight: 1294.47 g/mol
• Exact Mass: 1293.51
• IUPAC Name: 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCC(NC(=O)C(CCC(C)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)CNC(=O)c1ccc(CCSC2OC(CO)C(O)C(O)C2O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C57H83N9O21S2/c1-6-7-8-35(50(79)62-37(21-28(2)3)52(81)66-41(27-88)56(85)86)60-51(80)36(18-9-29(4)69)61-53(82)38(22-32-12-16-34(70)17-13-32)63-54(83)39(23-44(72)73)64-55(84)40(25-67)65-48(77)30(5)59-43(71)24-58-49(78)33-14-10-31(11-15-33)19-20-89-57-47(76)46(75)45(74)42(26-68)87-57/h10-17,28,30,35-42,45-47,57,67-68,70,74-76,88H,6-9,18-27H2,1-5H3,(H,58,78)(H,59,71)(H,60,80)(H,61,82)(H,62,79)(H,63,83)(H,64,84)(H,65,77)(H,66,81)(H,72,73)(H,85,86)
• InChIKey: AUOOEZRADUDUAX-UHFFFAOYSA-N
• XLogP: -3.57
• TPSA: 484.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.47
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (CID 122484599) is 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is CCCCC(NC(=O)C(CCC(C)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)CNC(=O)c1ccc(CCSC2OC(CO)C(O)C(O)C2O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is AUOOEZRADUDUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H83N9O21S2/c1-6-7-8-35(50(79)62-37(21-28(2)3)52(81)66-41(27-88)56(85)86)60-51(80)36(18-9-29(4)69)61-53(82)38(22-32-12-16-34(70)17-13-32)63-54(83)39(23-44(72)73)64-55(84)40(25-67)65-48(77)30(5)59-43(71)24-58-49(78)33-14-10-31(11-15-33)19-20-89-57-47(76)46(75)45(74)42(26-68)87-57/h10-17,28,30,35-42,45-47,57,67-68,70,74-76,88H,6-9,18-27H2,1-5H3,(H,58,78)(H,59,71)(H,60,80)(H,61,82)(H,62,79)(H,63,83)(H,64,84)(H,65,77)(H,66,81)(H,72,73)(H,85,86).

What are the key properties of 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?

4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1294.47 g/mol, XLogP of -3.57, 38 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 122484599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).