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

C42H67N7O14 — CID 23520980

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

4-acetamido-5-[[4-carboxy-1-[[1-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23520980) has the molecular formula C42H67N7O14 and a molecular weight of 894.03 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]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-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 23520980
• Molecular Formula: C42H67N7O14
• Molecular Weight: 894.03 g/mol
• Exact Mass: 893.47
• IUPAC Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C42H67N7O14/c1-5-12-27(36(57)42(63)43-22-33(55)56)45-39(60)30(21-25-13-8-6-9-14-25)47-41(62)35(26-15-10-7-11-16-26)49-40(61)34(23(2)3)48-38(59)29(18-20-32(53)54)46-37(58)28(44-24(4)50)17-19-31(51)52/h23,25-30,34-35H,5-22H2,1-4H3,(H,43,63)(H,44,50)(H,45,60)(H,46,58)(H,47,62)(H,48,59)(H,49,61)(H,51,52)(H,53,54)(H,55,56)
• InChIKey: ABDHDRCQBFEQSX-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 332.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.03
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]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-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 23520980) is 4-acetamido-5-[[4-carboxy-1-[[1-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]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-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]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-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC(NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)O.

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

The InChIKey is ABDHDRCQBFEQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N7O14/c1-5-12-27(36(57)42(63)43-22-33(55)56)45-39(60)30(21-25-13-8-6-9-14-25)47-41(62)35(26-15-10-7-11-16-26)49-40(61)34(23(2)3)48-38(59)29(18-20-32(53)54)46-37(58)28(44-24(4)50)17-19-31(51)52/h23,25-30,34-35H,5-22H2,1-4H3,(H,43,63)(H,44,50)(H,45,60)(H,46,58)(H,47,62)(H,48,59)(H,49,61)(H,51,52)(H,53,54)(H,55,56).

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

4-acetamido-5-[[4-carboxy-1-[[1-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 894.03 g/mol, XLogP of 0.42, 27 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[4-carboxy-1-[[1-[[2-[[1-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23520980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).