4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C34H52N8O15 — CID 23521070

About 4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23521070) has the molecular formula C34H52N8O15 and a molecular weight of 812.83 g/mol. Its IUPAC name is 4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 23521070
• Molecular Formula: C34H52N8O15
• Molecular Weight: 812.83 g/mol
• Exact Mass: 812.36
• IUPAC Name: 4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C34H52N8O15/c1-5-7-18(28(51)33(56)36-15-26(49)50)38-31(54)22-8-6-13-42(22)34(57)21(14-23(35)44)40-32(55)27(16(2)3)41-30(53)20(10-12-25(47)48)39-29(52)19(37-17(4)43)9-11-24(45)46/h16,18-22,27H,5-15H2,1-4H3,(H2,35,44)(H,36,56)(H,37,43)(H,38,54)(H,39,52)(H,40,55)(H,41,53)(H,45,46)(H,47,48)(H,49,50)
• InChIKey: PQBBABGVYSMXBC-UHFFFAOYSA-N
• XLogP: -3.75
• TPSA: 366.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.83
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 23521070) is 4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of 4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PQBBABGVYSMXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N8O15/c1-5-7-18(28(51)33(56)36-15-26(49)50)38-31(54)22-8-6-13-42(22)34(57)21(14-23(35)44)40-32(55)27(16(2)3)41-30(53)20(10-12-25(47)48)39-29(52)19(37-17(4)43)9-11-24(45)46/h16,18-22,27H,5-15H2,1-4H3,(H2,35,44)(H,36,56)(H,37,43)(H,38,54)(H,39,52)(H,40,55)(H,41,53)(H,45,46)(H,47,48)(H,49,50).

What are the key properties of 4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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 812.83 g/mol, XLogP of -3.75, 25 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-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 23521070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).