6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid

C40H57N5O13 — CID 157399231

About 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid

6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 157399231) has the molecular formula C40H57N5O13 and a molecular weight of 815.92 g/mol. Its IUPAC name is 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
• PubChem CID: 157399231
• Molecular Formula: C40H57N5O13
• Molecular Weight: 815.92 g/mol
• Exact Mass: 815.40
• IUPAC Name: 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
• SMILES: NCCCCCC(=O)O.O=C(O)CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(ON1C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1
• InChI: InChI=1S/C18H26N2O5.C16H18N2O6.C6H13NO2/c21-15-9-10-16(22)20(15)12-13-5-7-14(8-6-13)18(25)19-11-3-1-2-4-17(23)24;19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22;7-5-3-1-2-4-6(8)9/h9-10,13-14H,1-8,11-12H2,(H,19,25)(H,23,24);5-6,10-11H,1-4,7-9H2;1-5,7H2,(H,8,9)
• InChIKey: BMYFJRXOAZEBAR-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 268.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.92
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?

The IUPAC name of 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid (CID 157399231) is 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?

The canonical SMILES for 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid is NCCCCCC(=O)O.O=C(O)CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.O=C(ON1C(=O)CCC1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.

What is the InChIKey of 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?

The InChIKey is BMYFJRXOAZEBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5.C16H18N2O6.C6H13NO2/c21-15-9-10-16(22)20(15)12-13-5-7-14(8-6-13)18(25)19-11-3-1-2-4-17(23)24;19-12-5-6-13(20)17(12)9-10-1-3-11(4-2-10)16(23)24-18-14(21)7-8-15(18)22;7-5-3-1-2-4-6(8)9/h9-10,13-14H,1-8,11-12H2,(H,19,25)(H,23,24);5-6,10-11H,1-4,7-9H2;1-5,7H2,(H,8,9).

What are the key properties of 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid?

6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 815.92 g/mol, XLogP of 2.39, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 157399231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).