(2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate

C34H67N5O21 — CID 155369258

About (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate

(2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate (PubChem CID 155369258) has the molecular formula C34H67N5O21 and a molecular weight of 881.92 g/mol. Its IUPAC name is (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate
• PubChem CID: 155369258
• Molecular Formula: C34H67N5O21
• Molecular Weight: 881.92 g/mol
• Exact Mass: 881.43
• IUPAC Name: (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate
• SMILES: NCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O.O
• InChI: InChI=1S/C34H63N5O19.2H2O/c35-6-2-1-3-16(33(54)38-9-10-55-34-32(53)31(52)28(49)21(15-42)58-34)39(11-22(43)36-7-4-17-24(45)29(50)26(47)19(13-40)56-17)12-23(44)37-8-5-18-25(46)30(51)27(48)20(14-41)57-18;;/h16-21,24-32,34,40-42,45-53H,1-15,35H2,(H,36,43)(H,37,44)(H,38,54);2*1H2/t16-,17+,18+,19+,20+,21+,24+,25+,26+,27+,28+,29+,30+,31-,32-,34-;;/m0../s1
• InChIKey: MJVZLBVRZPFCOX-CMHJYDQHSA-N
• XLogP: -11.23
• TPSA: 459.24 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.92
LogP ≤ 5	-11.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate?

The IUPAC name of (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate (CID 155369258) is (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate.

What is the SMILES notation for (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate?

The canonical SMILES for (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate is NCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O.O.

What is the InChIKey of (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate?

The InChIKey is MJVZLBVRZPFCOX-CMHJYDQHSA-N. The full InChI is InChI=1S/C34H63N5O19.2H2O/c35-6-2-1-3-16(33(54)38-9-10-55-34-32(53)31(52)28(49)21(15-42)58-34)39(11-22(43)36-7-4-17-24(45)29(50)26(47)19(13-40)56-17)12-23(44)37-8-5-18-25(46)30(51)27(48)20(14-41)57-18;;/h16-21,24-32,34,40-42,45-53H,1-15,35H2,(H,36,43)(H,37,44)(H,38,54);2*1H2/t16-,17+,18+,19+,20+,21+,24+,25+,26+,27+,28+,29+,30+,31-,32-,34-;;/m0../s1.

What are the key properties of (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate?

(2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate has a molecular weight of 881.92 g/mol, XLogP of -11.23, 23 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexanamide;dihydrate is sourced from PubChem (CID 155369258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).