(2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid

C23H41N5O13S — CID 166661614

About (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid

(2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid (PubChem CID 166661614) has the molecular formula C23H41N5O13S and a molecular weight of 627.67 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid
• PubChem CID: 166661614
• Molecular Formula: C23H41N5O13S
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.24
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid
• SMILES: C#CCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]1O[C@H](S(=O)(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO
• InChI: InChI=1S/C23H41N5O13S/c1-3-5-36-7-9-38-11-12-39-10-8-37-6-4-26-23(32)41-20(17(31)14-29)21-19(27-15(2)30)16(28-22(24)25)13-18(40-21)42(33,34)35/h1,16-21,29,31H,4-14H2,2H3,(H,26,32)(H,27,30)(H4,24,25,28)(H,33,34,35)/t16-,17+,18+,19+,20+,21+/m0/s1
• InChIKey: DDUFZWUUFVZHJY-WSBLSWJJSA-N
• XLogP: -3.72
• TPSA: 272.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid (CID 166661614) is (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid is C#CCOCCOCCOCCOCCNC(=O)O[C@@H]([C@@H]1O[C@H](S(=O)(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid?

The InChIKey is DDUFZWUUFVZHJY-WSBLSWJJSA-N. The full InChI is InChI=1S/C23H41N5O13S/c1-3-5-36-7-9-38-11-12-39-10-8-37-6-4-26-23(32)41-20(17(31)14-29)21-19(27-15(2)30)16(28-22(24)25)13-18(40-21)42(33,34)35/h1,16-21,29,31H,4-14H2,2H3,(H,26,32)(H,27,30)(H4,24,25,28)(H,33,34,35)/t16-,17+,18+,19+,20+,21+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid?

(2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid has a molecular weight of 627.67 g/mol, XLogP of -3.72, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-2,3-dihydroxy-1-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylcarbamoyloxy]propyl]oxane-2-sulfonic acid is sourced from PubChem (CID 166661614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).