4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C59H87N11O17S — CID 75008649

About 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 75008649) has the molecular formula C59H87N11O17S and a molecular weight of 1254.47 g/mol. Its IUPAC name is 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 75008649
• Molecular Formula: C59H87N11O17S
• Molecular Weight: 1254.47 g/mol
• Exact Mass: 1253.60
• IUPAC Name: 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCC(NC(=O)C1Cc2ccccc2CN1C(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C59H87N11O17S/c1-9-10-15-38(51(79)66-43(28-71)55(83)64-41(50(60)78)25-34-16-18-37(73)19-17-34)63-56(84)45-26-35-13-11-12-14-36(35)27-70(45)59(87)44(29-88)67-54(82)42(24-30(2)3)65-57(85)48(31(4)5)69-58(86)49(32(6)7)68-53(81)40(21-23-47(76)77)62-52(80)39(61-33(8)72)20-22-46(74)75/h11-14,16-19,30-32,38-45,48-49,71,73,88H,9-10,15,20-29H2,1-8H3,(H2,60,78)(H,61,72)(H,62,80)(H,63,84)(H,64,83)(H,65,85)(H,66,79)(H,67,82)(H,68,81)(H,69,86)(H,74,75)(H,76,77)
• InChIKey: HGLKSJLIZCXTFK-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 440.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.47
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 75008649) is 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCCC(NC(=O)C1Cc2ccccc2CN1C(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HGLKSJLIZCXTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H87N11O17S/c1-9-10-15-38(51(79)66-43(28-71)55(83)64-41(50(60)78)25-34-16-18-37(73)19-17-34)63-56(84)45-26-35-13-11-12-14-36(35)27-70(45)59(87)44(29-88)67-54(82)42(24-30(2)3)65-57(85)48(31(4)5)69-58(86)49(32(6)7)68-53(81)40(21-23-47(76)77)62-52(80)39(61-33(8)72)20-22-46(74)75/h11-14,16-19,30-32,38-45,48-49,71,73,88H,9-10,15,20-29H2,1-8H3,(H2,60,78)(H,61,72)(H,62,80)(H,63,84)(H,64,83)(H,65,85)(H,66,79)(H,67,82)(H,68,81)(H,69,86)(H,74,75)(H,76,77).

What are the key properties of 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1254.47 g/mol, XLogP of -1.04, 36 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[1-[[1-[[1-[[1-[[1-[3-[[1-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 75008649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).