1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea

C48H92N8O20 — CID 158859159

IUPAC1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea
SMILESCO[C@H]1C[C@H](OC)[C@H](ONC(=O)NCCCCCCNC(=O)NO[C@@H]2[C@H](C)O[C@@H](OC)C[C@@H]2OC)[C@H](C)O1.CO[C@H]1C[C@H](OC)[C@H](ONC(=O)NCCCCCCNC(=O)NO[C@@H]2[C@H](C)O[C@@H](OC)C[C@@H]2OC)[C@H](C)O1
InChIInChI=1S/2C24H46N4O10/c2*1-15-21(17(31-3)13-19(33-5)35-15)37-27-23(29)25-11-9-7-8-10-12-26-24(30)28-38-22-16(2)36-20(34-6)14-18(22)32-4/h2*15-22H,7-14H2,1-6H3,(H2,25,27,29)(H2,26,28,30)/t2*15-,16-,17-,18-,19+,20+,21+,22+/m00/s1
InChIKeyJALAUQKQLUBBJS-WCFQXGDNSA-N
MW1101.30 g/mol
LogP2.68
Rot. Bonds30

About 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea

1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea (PubChem CID 158859159) has the molecular formula C48H92N8O20 and a molecular weight of 1101.30 g/mol. Its IUPAC name is 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea
PubChem CID158859159
Molecular FormulaC48H92N8O20
Molecular Weight1101.30 g/mol
Exact Mass1100.64
IUPAC Name1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea
SMILESCO[C@H]1C[C@H](OC)[C@H](ONC(=O)NCCCCCCNC(=O)NO[C@@H]2[C@H](C)O[C@@H](OC)C[C@@H]2OC)[C@H](C)O1.CO[C@H]1C[C@H](OC)[C@H](ONC(=O)NCCCCCCNC(=O)NO[C@@H]2[C@H](C)O[C@@H](OC)C[C@@H]2OC)[C@H](C)O1
InChIInChI=1S/2C24H46N4O10/c2*1-15-21(17(31-3)13-19(33-5)35-15)37-27-23(29)25-11-9-7-8-10-12-26-24(30)28-38-22-16(2)36-20(34-6)14-18(22)32-4/h2*15-22H,7-14H2,1-6H3,(H2,25,27,29)(H2,26,28,30)/t2*15-,16-,17-,18-,19+,20+,21+,22+/m00/s1
InChIKeyJALAUQKQLUBBJS-WCFQXGDNSA-N
XLogP2.68
TPSA312.20 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.30
LogP ≤ 52.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea?
The IUPAC name of 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea (CID 158859159) is 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea?
The canonical SMILES for 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea is CO[C@H]1C[C@H](OC)[C@H](ONC(=O)NCCCCCCNC(=O)NO[C@@H]2[C@H](C)O[C@@H](OC)C[C@@H]2OC)[C@H](C)O1.CO[C@H]1C[C@H](OC)[C@H](ONC(=O)NCCCCCCNC(=O)NO[C@@H]2[C@H](C)O[C@@H](OC)C[C@@H]2OC)[C@H](C)O1.
What is the InChIKey of 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea?
The InChIKey is JALAUQKQLUBBJS-WCFQXGDNSA-N. The full InChI is InChI=1S/2C24H46N4O10/c2*1-15-21(17(31-3)13-19(33-5)35-15)37-27-23(29)25-11-9-7-8-10-12-26-24(30)28-38-22-16(2)36-20(34-6)14-18(22)32-4/h2*15-22H,7-14H2,1-6H3,(H2,25,27,29)(H2,26,28,30)/t2*15-,16-,17-,18-,19+,20+,21+,22+/m00/s1.
What are the key properties of 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea?
1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea has a molecular weight of 1101.30 g/mol, XLogP of 2.68, 30 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-3-[6-[[(2S,3R,4S,6R)-4,6-dimethoxy-2-methyloxan-3-yl]oxycarbamoylamino]hexyl]urea is sourced from PubChem (CID 158859159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).