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

C13H24IN5O6 — CID 166676968

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

(1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodoamino)cyclopentane-1-carboxylic acid (PubChem CID 166676968) has the molecular formula C13H24IN5O6 and a molecular weight of 473.27 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodoamino)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-(iodoamino)cyclopentane-1-carboxylic acid
• PubChem CID: 166676968
• Molecular Formula: C13H24IN5O6
• Molecular Weight: 473.27 g/mol
• Exact Mass: 473.08
• IUPAC Name: (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodoamino)cyclopentane-1-carboxylic acid
• SMILES: CC(=O)N[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1[C@H](NI)[C@@H](C(=O)O)C[C@H]1N=C(N)N
• InChI: InChI=1S/C13H24IN5O6/c1-4(21)17-10(11(23)7(22)3-20)8-6(18-13(15)16)2-5(12(24)25)9(8)19-14/h5-11,19-20,22-23H,2-3H2,1H3,(H,17,21)(H,24,25)(H4,15,16,18)/t5-,6+,7-,8-,9+,10-,11-/m0/s1
• InChIKey: MOXZRYZXCLUGSO-QQGNAPQASA-N
• XLogP: -3.12
• TPSA: 203.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.27
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-(iodoamino)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-(iodoamino)cyclopentane-1-carboxylic acid (CID 166676968) is (1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodoamino)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-(iodoamino)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-(iodoamino)cyclopentane-1-carboxylic acid is CC(=O)N[C@H]([C@@H](O)[C@@H](O)CO)[C@@H]1[C@H](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-(iodoamino)cyclopentane-1-carboxylic acid?

The InChIKey is MOXZRYZXCLUGSO-QQGNAPQASA-N. The full InChI is InChI=1S/C13H24IN5O6/c1-4(21)17-10(11(23)7(22)3-20)8-6(18-13(15)16)2-5(12(24)25)9(8)19-14/h5-11,19-20,22-23H,2-3H2,1H3,(H,17,21)(H,24,25)(H4,15,16,18)/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-(iodoamino)cyclopentane-1-carboxylic acid?

(1S,2S,3S,4R)-3-[(1S,2R,3S)-1-acetamido-2,3,4-trihydroxybutyl]-4-(diaminomethylideneamino)-2-(iodoamino)cyclopentane-1-carboxylic acid has a molecular weight of 473.27 g/mol, XLogP of -3.12, 8 rotatable bonds, 8 hydrogen bond donors, and 7 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-(iodoamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166676968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).