1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid

C24H41N5O6 — CID 46879394

About 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid

1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 46879394) has the molecular formula C24H41N5O6 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 46879394
• Molecular Formula: C24H41N5O6
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.31
• IUPAC Name: 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NC1(C(=O)O)CCCCC1
• InChI: InChI=1S/C24H41N5O6/c1-15(2)14-18(28-20(31)17-9-10-19(30)26-17)21(32)27-16(8-4-7-13-25)22(33)29-24(23(34)35)11-5-3-6-12-24/h15-18H,3-14,25H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)/t16-,17-,18-/m0/s1
• InChIKey: DRAHZFFUVZBDKQ-BZSNNMDCSA-N
• XLogP: 0.31
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid (CID 46879394) is 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)NC1(C(=O)O)CCCCC1.

What is the InChIKey of 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is DRAHZFFUVZBDKQ-BZSNNMDCSA-N. The full InChI is InChI=1S/C24H41N5O6/c1-15(2)14-18(28-20(31)17-9-10-19(30)26-17)21(32)27-16(8-4-7-13-25)22(33)29-24(23(34)35)11-5-3-6-12-24/h15-18H,3-14,25H2,1-2H3,(H,26,30)(H,27,32)(H,28,31)(H,29,33)(H,34,35)/t16-,17-,18-/m0/s1.

What are the key properties of 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid?

1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 0.31, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46879394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).