2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

C36H62N8O17S2 — CID 10153810

About 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (PubChem CID 10153810) has the molecular formula C36H62N8O17S2 and a molecular weight of 943.06 g/mol. Its IUPAC name is 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
• PubChem CID: 10153810
• Molecular Formula: C36H62N8O17S2
• Molecular Weight: 943.06 g/mol
• Exact Mass: 942.37
• IUPAC Name: 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2SCCCSCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H62N8O17S2/c37-9-18-25(49)27(51)21(41)33(56-18)58-30-16(40)8-15(39)24(48)31(30)59-35-29(53)32(60-34-22(42)28(52)26(50)19(10-38)57-34)36(61-35)63-7-1-6-62-12-20(46)43-17(11-45)23(47)13-2-4-14(5-3-13)44(54)55/h2-5,15-19,21-36,45,47-53H,1,6-12,37-42H2,(H,43,46)/t15-,16-,17+,18+,19-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+/m0/s1
• InChIKey: CEVHKSBYPFSXKZ-IQODAWRFSA-N
• XLogP: -6.95
• TPSA: 445.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.06
LogP ≤ 5	-6.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?

The IUPAC name of 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (CID 10153810) is 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2SCCCSCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?

The InChIKey is CEVHKSBYPFSXKZ-IQODAWRFSA-N. The full InChI is InChI=1S/C36H62N8O17S2/c37-9-18-25(49)27(51)21(41)33(56-18)58-30-16(40)8-15(39)24(48)31(30)59-35-29(53)32(60-34-22(42)28(52)26(50)19(10-38)57-34)36(61-35)63-7-1-6-62-12-20(46)43-17(11-45)23(47)13-2-4-14(5-3-13)44(54)55/h2-5,15-19,21-36,45,47-53H,1,6-12,37-42H2,(H,43,46)/t15-,16-,17+,18+,19-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+/m0/s1.

What are the key properties of 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide?

2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide has a molecular weight of 943.06 g/mol, XLogP of -6.95, 20 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5S,6R)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolan-2-yl]sulfanylpropylsulfanyl]-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide is sourced from PubChem (CID 10153810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).