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

C34H53N7O15 — CID 23521093

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

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23521093) has the molecular formula C34H53N7O15 and a molecular weight of 799.83 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 23521093
• Molecular Formula: C34H53N7O15
• Molecular Weight: 799.83 g/mol
• Exact Mass: 799.36
• IUPAC Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(NC(=O)C1CCCN1C(=O)C(COC)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/C34H53N7O15/c1-6-8-19(28(49)33(54)35-15-26(47)48)37-31(52)23-9-7-14-41(23)34(55)22(16-56-5)39-32(53)27(17(2)3)40-30(51)21(11-13-25(45)46)38-29(50)20(36-18(4)42)10-12-24(43)44/h17,19-23,27H,6-16H2,1-5H3,(H,35,54)(H,36,42)(H,37,52)(H,38,50)(H,39,53)(H,40,51)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: ZZVSEPPHUAGWGW-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 333.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.83
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	9
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-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 23521093) is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC(NC(=O)C1CCCN1C(=O)C(COC)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-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZZVSEPPHUAGWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N7O15/c1-6-8-19(28(49)33(54)35-15-26(47)48)37-31(52)23-9-7-14-41(23)34(55)22(16-56-5)39-32(53)27(17(2)3)40-30(51)21(11-13-25(45)46)38-29(50)20(36-18(4)42)10-12-24(43)44/h17,19-23,27H,6-16H2,1-5H3,(H,35,54)(H,36,42)(H,37,52)(H,38,50)(H,39,53)(H,40,51)(H,43,44)(H,45,46)(H,47,48).

What are the key properties of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 799.83 g/mol, XLogP of -2.98, 25 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23521093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).