4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C59H88N14O19S — CID 10285512

About 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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 10285512) has the molecular formula C59H88N14O19S and a molecular weight of 1329.50 g/mol. Its IUPAC name is 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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: 10285512
• Molecular Formula: C59H88N14O19S
• Molecular Weight: 1329.50 g/mol
• Exact Mass: 1328.61
• IUPAC Name: 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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: CCCC(NC(=O)C1CCCN1C(=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)C(=O)NCC(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(N)=O)C(C)O
• InChI: InChI=1S/C59H88N14O19S/c1-9-11-36(66-56(89)42-12-10-22-73(42)59(92)47(30(4)5)71-57(90)46(29(2)3)70-53(86)38(18-20-45(80)81)67-51(84)37(64-32(7)75)17-19-44(78)79)49(82)58(91)62-27-43(77)65-39(21-23-93-8)52(85)69-41(25-34-26-61-28-63-34)54(87)68-40(24-33-13-15-35(76)16-14-33)55(88)72-48(31(6)74)50(60)83/h13-16,26,28-31,36-42,46-48,74,76H,9-12,17-25,27H2,1-8H3,(H2,60,83)(H,61,63)(H,62,91)(H,64,75)(H,65,77)(H,66,89)(H,67,84)(H,68,87)(H,69,85)(H,70,86)(H,71,90)(H,72,88)(H,78,79)(H,80,81)
• InChIKey: GGXRTYFHSCZIIM-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 515.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 40
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.50
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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 10285512) is 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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 CCCC(NC(=O)C1CCCN1C(=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)C(=O)NCC(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(N)=O)C(C)O.

What is the InChIKey of 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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 GGXRTYFHSCZIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H88N14O19S/c1-9-11-36(66-56(89)42-12-10-22-73(42)59(92)47(30(4)5)71-57(90)46(29(2)3)70-53(86)38(18-20-45(80)81)67-51(84)37(64-32(7)75)17-19-44(78)79)49(82)58(91)62-27-43(77)65-39(21-23-93-8)52(85)69-41(25-34-26-61-28-63-34)54(87)68-40(24-33-13-15-35(76)16-14-33)55(88)72-48(31(6)74)50(60)83/h13-16,26,28-31,36-42,46-48,74,76H,9-12,17-25,27H2,1-8H3,(H2,60,83)(H,61,63)(H,62,91)(H,64,75)(H,65,77)(H,66,89)(H,67,84)(H,68,87)(H,69,85)(H,70,86)(H,71,90)(H,72,88)(H,78,79)(H,80,81).

What are the key properties of 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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 1329.50 g/mol, XLogP of -3.58, 40 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-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 10285512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).