2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C27H44N4O10 — CID 161415506

About 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 161415506) has the molecular formula C27H44N4O10 and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 161415506
• Molecular Formula: C27H44N4O10
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.31
• IUPAC Name: 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: CNC(=O)CCCCCCC(=O)C1CCC(CNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1
• InChI: InChI=1S/C27H44N4O10/c1-28-22(33)7-5-3-2-4-6-21(32)18-10-8-17(9-11-18)16-29-23(34)14-12-19(25(37)38)30-27(41)31-20(26(39)40)13-15-24(35)36/h17-20H,2-16H2,1H3,(H,28,33)(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H2,30,31,41)
• InChIKey: GWHKGEAZXYNLHG-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 228.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 161415506) is 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid is CNC(=O)CCCCCCC(=O)C1CCC(CNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC1.

What is the InChIKey of 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is GWHKGEAZXYNLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O10/c1-28-22(33)7-5-3-2-4-6-21(32)18-10-8-17(9-11-18)16-29-23(34)14-12-19(25(37)38)30-27(41)31-20(26(39)40)13-15-24(35)36/h17-20H,2-16H2,1H3,(H,28,33)(H,29,34)(H,35,36)(H,37,38)(H,39,40)(H2,30,31,41).

What are the key properties of 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 584.67 g/mol, XLogP of 1.42, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 161415506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).