(1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid

C14H24IN5O8 — CID 166677140

About (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid

(1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid (PubChem CID 166677140) has the molecular formula C14H24IN5O8 and a molecular weight of 517.28 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid
• PubChem CID: 166677140
• Molecular Formula: C14H24IN5O8
• Molecular Weight: 517.28 g/mol
• Exact Mass: 517.07
• IUPAC Name: (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid
• SMILES: CC(=O)N[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1[C@H](OC(=O)NI)[C@@H](C(=O)O)C[C@H]1N=C(N)N
• InChI: InChI=1S/C14H24IN5O8/c1-4(22)18-9(10(24)7(23)3-21)8-6(19-13(16)17)2-5(12(25)26)11(8)28-14(27)20-15/h5-11,21,23-24H,2-3H2,1H3,(H,18,22)(H,20,27)(H,25,26)(H4,16,17,19)/t5-,6+,7-,8+,9-,10-,11+/m0/s1
• InChIKey: JNLXGVTYGXXORJ-GEPBSXRESA-N
• XLogP: -2.99
• TPSA: 229.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.28
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid?

The IUPAC name of (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid (CID 166677140) is (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid.

What is the SMILES notation for (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid?

The canonical SMILES for (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid is CC(=O)N[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1[C@H](OC(=O)NI)[C@@H](C(=O)O)C[C@H]1N=C(N)N.

What is the InChIKey of (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid?

The InChIKey is JNLXGVTYGXXORJ-GEPBSXRESA-N. The full InChI is InChI=1S/C14H24IN5O8/c1-4(22)18-9(10(24)7(23)3-21)8-6(19-13(16)17)2-5(12(25)26)11(8)28-14(27)20-15/h5-11,21,23-24H,2-3H2,1H3,(H,18,22)(H,20,27)(H,25,26)(H4,16,17,19)/t5-,6+,7-,8+,9-,10-,11+/m0/s1.

What are the key properties of (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid?

(1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid has a molecular weight of 517.28 g/mol, XLogP of -2.99, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodocarbamoyloxy)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166677140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).