4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[2-[[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]-2-oxoethyl]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

C56H82N14O19 — CID 10307504

About 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[2-[[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]-2-oxoethyl]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-[[2-[[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]-2-oxoethyl]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 10307504) has the molecular formula C56H82N14O19 and a molecular weight of 1255.35 g/mol. Its IUPAC name is 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[2-[[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]-2-oxoethyl]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-[[2-[[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]-2-oxoethyl]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: 10307504
• Molecular Formula: C56H82N14O19
• Molecular Weight: 1255.35 g/mol
• Exact Mass: 1254.59
• IUPAC Name: 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[2-[[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]-2-oxoethyl]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)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(N)=O)C(C)O
• InChI: InChI=1S/C56H82N14O19/c1-8-10-34(47(80)55(88)60-24-40(74)59-25-41(75)63-38(22-32-23-58-26-61-32)51(84)66-37(21-31-12-14-33(73)15-13-31)52(85)69-46(29(6)71)48(57)81)64-53(86)39-11-9-20-70(39)56(89)45(28(4)5)68-54(87)44(27(2)3)67-50(83)36(17-19-43(78)79)65-49(82)35(62-30(7)72)16-18-42(76)77/h12-15,23,26-29,34-39,44-46,71,73H,8-11,16-22,24-25H2,1-7H3,(H2,57,81)(H,58,61)(H,59,74)(H,60,88)(H,62,72)(H,63,75)(H,64,86)(H,65,82)(H,66,84)(H,67,83)(H,68,87)(H,69,85)(H,76,77)(H,78,79)
• InChIKey: INVITLFIDRDTJR-UHFFFAOYSA-N
• XLogP: -4.70
• TPSA: 515.21 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.35
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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-[[2-[[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]-2-oxoethyl]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-[[2-[[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]-2-oxoethyl]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 10307504) is 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[2-[[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]-2-oxoethyl]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-[[2-[[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]-2-oxoethyl]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-[[2-[[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]-2-oxoethyl]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)NCC(=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-[[2-[[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]-2-oxoethyl]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 INVITLFIDRDTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N14O19/c1-8-10-34(47(80)55(88)60-24-40(74)59-25-41(75)63-38(22-32-23-58-26-61-32)51(84)66-37(21-31-12-14-33(73)15-13-31)52(85)69-46(29(6)71)48(57)81)64-53(86)39-11-9-20-70(39)56(89)45(28(4)5)68-54(87)44(27(2)3)67-50(83)36(17-19-43(78)79)65-49(82)35(62-30(7)72)16-18-42(76)77/h12-15,23,26-29,34-39,44-46,71,73H,8-11,16-22,24-25H2,1-7H3,(H2,57,81)(H,58,61)(H,59,74)(H,60,88)(H,62,72)(H,63,75)(H,64,86)(H,65,82)(H,66,84)(H,67,83)(H,68,87)(H,69,85)(H,76,77)(H,78,79).

What are the key properties of 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[2-[[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]-2-oxoethyl]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-[[2-[[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]-2-oxoethyl]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 1255.35 g/mol, XLogP of -4.70, 37 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[1-[[1-[[1-[2-[[1-[[2-[[2-[[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]-2-oxoethyl]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 10307504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).