6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid

C41H72N4O12 — CID 143937196

About 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid

6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid (PubChem CID 143937196) has the molecular formula C41H72N4O12 and a molecular weight of 813.04 g/mol. Its IUPAC name is 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid
• PubChem CID: 143937196
• Molecular Formula: C41H72N4O12
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.51
• IUPAC Name: 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid
• SMILES: CCCC(C)(C)OCCC(C)(C)OCCNC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C1CCC(CNC(=O)CC(C)(C)C(C)(C)CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C41H72N4O12/c1-10-19-40(6,7)56-22-20-41(8,9)57-23-21-42-36(53)29(16-18-33(48)49)44-31(46)17-15-30(37(54)55)45-35(52)28-13-11-27(12-14-28)26-43-32(47)24-38(2,3)39(4,5)25-34(50)51/h27-30H,10-26H2,1-9H3,(H,42,53)(H,43,47)(H,44,46)(H,45,52)(H,48,49)(H,50,51)(H,54,55)
• InChIKey: SQEQHIYJSITQRH-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 246.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid?

The IUPAC name of 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid (CID 143937196) is 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid.

What is the SMILES notation for 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid?

The canonical SMILES for 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid is CCCC(C)(C)OCCC(C)(C)OCCNC(=O)C(CCC(=O)O)NC(=O)CCC(NC(=O)C1CCC(CNC(=O)CC(C)(C)C(C)(C)CC(=O)O)CC1)C(=O)O.

What is the InChIKey of 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid?

The InChIKey is SQEQHIYJSITQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72N4O12/c1-10-19-40(6,7)56-22-20-41(8,9)57-23-21-42-36(53)29(16-18-33(48)49)44-31(46)17-15-30(37(54)55)45-35(52)28-13-11-27(12-14-28)26-43-32(47)24-38(2,3)39(4,5)25-34(50)51/h27-30H,10-26H2,1-9H3,(H,42,53)(H,43,47)(H,44,46)(H,45,52)(H,48,49)(H,50,51)(H,54,55).

What are the key properties of 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid?

6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid has a molecular weight of 813.04 g/mol, XLogP of 4.42, 28 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid is sourced from PubChem (CID 143937196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).