(3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C30H55FN4O4 — CID 130364107

About (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 130364107) has the molecular formula C30H55FN4O4 and a molecular weight of 554.79 g/mol. Its IUPAC name is (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid
• PubChem CID: 130364107
• Molecular Formula: C30H55FN4O4
• Molecular Weight: 554.79 g/mol
• Exact Mass: 554.42
• IUPAC Name: (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid
• SMILES: CCCCCCCCCCCC(N=C(N)N)C(F)CCC(=O)N[C@@H]1[C@@H](C)CC(C(=O)O)=C[C@H]1OC(CC)CC
• InChI: InChI=1S/C30H55FN4O4/c1-5-8-9-10-11-12-13-14-15-16-25(34-30(32)33)24(31)17-18-27(36)35-28-21(4)19-22(29(37)38)20-26(28)39-23(6-2)7-3/h20-21,23-26,28H,5-19H2,1-4H3,(H,35,36)(H,37,38)(H4,32,33,34)/t21-,24?,25?,26+,28+/m0/s1
• InChIKey: ACLUCDXVSMYPEY-PFEYEKJDSA-N
• XLogP: 5.78
• TPSA: 140.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid?

The IUPAC name of (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 130364107) is (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid?

The canonical SMILES for (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCCCCCCCCCCC(N=C(N)N)C(F)CCC(=O)N[C@@H]1[C@@H](C)CC(C(=O)O)=C[C@H]1OC(CC)CC.

What is the InChIKey of (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid?

The InChIKey is ACLUCDXVSMYPEY-PFEYEKJDSA-N. The full InChI is InChI=1S/C30H55FN4O4/c1-5-8-9-10-11-12-13-14-15-16-25(34-30(32)33)24(31)17-18-27(36)35-28-21(4)19-22(29(37)38)20-26(28)39-23(6-2)7-3/h20-21,23-26,28H,5-19H2,1-4H3,(H,35,36)(H,37,38)(H4,32,33,34)/t21-,24?,25?,26+,28+/m0/s1.

What are the key properties of (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid?

(3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 554.79 g/mol, XLogP of 5.78, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-[[5-(diaminomethylideneamino)-4-fluorohexadecanoyl]amino]-5-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 130364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).