(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

C22H39N7O7 — CID 11168220

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 11168220) has the molecular formula C22H39N7O7 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 11168220
• Molecular Formula: C22H39N7O7
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.29
• IUPAC Name: (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](OCCCCCCCCCCN=[N+]=[N-])[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
• InChI: InChI=1S/C22H39N7O7/c1-14(31)27-18-15(28-22(23)24)12-17(21(33)34)36-20(18)19(16(32)13-30)35-11-9-7-5-3-2-4-6-8-10-26-29-25/h12,15-16,18-20,30,32H,2-11,13H2,1H3,(H,27,31)(H,33,34)(H4,23,24,28)/t15-,16+,18+,19+,20+/m0/s1
• InChIKey: NYCVDSKJJFHUTK-APQLOABGSA-N
• XLogP: 0.67
• TPSA: 238.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 11168220) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OCCCCCCCCCCN=[N+]=[N-])[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.

What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is NYCVDSKJJFHUTK-APQLOABGSA-N. The full InChI is InChI=1S/C22H39N7O7/c1-14(31)27-18-15(28-22(23)24)12-17(21(33)34)36-20(18)19(16(32)13-30)35-11-9-7-5-3-2-4-6-8-10-26-29-25/h12,15-16,18-20,30,32H,2-11,13H2,1H3,(H,27,31)(H,33,34)(H4,23,24,28)/t15-,16+,18+,19+,20+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 513.60 g/mol, XLogP of 0.67, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-(10-azidodecoxy)-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 11168220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).