[(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate

C27H44N6O11S — CID 164800268

About [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate

[(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate (PubChem CID 164800268) has the molecular formula C27H44N6O11S and a molecular weight of 660.75 g/mol. Its IUPAC name is [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate
• PubChem CID: 164800268
• Molecular Formula: C27H44N6O11S
• Molecular Weight: 660.75 g/mol
• Exact Mass: 660.28
• IUPAC Name: [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate
• SMILES: NCC1O[C@H](OC2C(O)[C@@H](O[C@H]3OC(COC(=O)c4ccc(NC(=O)CS)cc4)[C@@H](O)[C@H](N)C3O)[C@H](N)C[C@@H]2N)C(N)C[C@@H]1O
• InChI: InChI=1S/C27H44N6O11S/c28-7-16-15(34)6-14(31)26(41-16)43-23-12(29)5-13(30)24(22(23)38)44-27-21(37)19(32)20(36)17(42-27)8-40-25(39)10-1-3-11(4-2-10)33-18(35)9-45/h1-4,12-17,19-24,26-27,34,36-38,45H,5-9,28-32H2,(H,33,35)/t12-,13+,14?,15-,16?,17?,19-,20+,21?,22?,23?,24-,26+,27+/m0/s1
• InChIKey: QDWUQKCZZUWPRS-ILLQEFIESA-N
• XLogP: -4.56
• TPSA: 303.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.75
LogP ≤ 5	-4.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate?

The IUPAC name of [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate (CID 164800268) is [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate.

What is the SMILES notation for [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate?

The canonical SMILES for [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate is NCC1O[C@H](OC2C(O)[C@@H](O[C@H]3OC(COC(=O)c4ccc(NC(=O)CS)cc4)[C@@H](O)[C@H](N)C3O)[C@H](N)C[C@@H]2N)C(N)C[C@@H]1O.

What is the InChIKey of [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate?

The InChIKey is QDWUQKCZZUWPRS-ILLQEFIESA-N. The full InChI is InChI=1S/C27H44N6O11S/c28-7-16-15(34)6-14(31)26(41-16)43-23-12(29)5-13(30)24(22(23)38)44-27-21(37)19(32)20(36)17(42-27)8-40-25(39)10-1-3-11(4-2-10)33-18(35)9-45/h1-4,12-17,19-24,26-27,34,36-38,45H,5-9,28-32H2,(H,33,35)/t12-,13+,14?,15-,16?,17?,19-,20+,21?,22?,23?,24-,26+,27+/m0/s1.

What are the key properties of [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate?

[(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate has a molecular weight of 660.75 g/mol, XLogP of -4.56, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-4-amino-6-[(1S,4S,6R)-4,6-diamino-3-[(2R,5S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl 4-[(2-sulfanylacetyl)amino]benzoate is sourced from PubChem (CID 164800268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).