(2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide

C22H41N7O11 — CID 10918921

About (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide

(2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide (PubChem CID 10918921) has the molecular formula C22H41N7O11 and a molecular weight of 579.61 g/mol. Its IUPAC name is (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 10918921
• Molecular Formula: C22H41N7O11
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.29
• IUPAC Name: (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C22H41N7O11/c1-8(32)27-13-17(36)18(40-21-14(28-9(2)33)16(35)15(34)11(6-30)39-21)12(7-31)38-20(13)29-19(37)10(23)4-3-5-26-22(24)25/h10-18,20-21,30-31,34-36H,3-7,23H2,1-2H3,(H,27,32)(H,28,33)(H,29,37)(H4,24,25,26)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1
• InChIKey: KPHSXLIQVKMTID-KASVIPCCSA-N
• XLogP: -6.60
• TPSA: 306.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	-6.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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 (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide (CID 10918921) is (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide?

The InChIKey is KPHSXLIQVKMTID-KASVIPCCSA-N. The full InChI is InChI=1S/C22H41N7O11/c1-8(32)27-13-17(36)18(40-21-14(28-9(2)33)16(35)15(34)11(6-30)39-21)12(7-31)38-20(13)29-19(37)10(23)4-3-5-26-22(24)25/h10-18,20-21,30-31,34-36H,3-7,23H2,1-2H3,(H,27,32)(H,28,33)(H,29,37)(H4,24,25,26)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1.

What are the key properties of (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide?

(2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide has a molecular weight of 579.61 g/mol, XLogP of -6.60, 12 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 10918921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).