[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate

C24H37ClN2O8 — CID 155547459

IUPAC[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESC[C@@H]1O[C@H](O[C@H]2CC[C@H](O)O[C@@H]2C)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Cl)c[nH]2)[C@@H](C)O1
InChIInChI=1S/C24H37ClN2O8/c1-12-17(5-7-19(28)30-12)33-21-10-24(4,26)22(14(3)32-21)35-20-8-6-18(13(2)31-20)34-23(29)16-9-15(25)11-27-16/h9,11-14,17-22,27-28H,5-8,10,26H2,1-4H3/t12-,13-,14+,17+,18+,19-,20+,21-,22+,24-/m1/s1
InChIKeyHVYWTUZRQUODLW-GMKIRKNXSA-N
MW517.02 g/mol
LogP2.86
Rot. Bonds6

About [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate

[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 155547459) has the molecular formula C24H37ClN2O8 and a molecular weight of 517.02 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID155547459
Molecular FormulaC24H37ClN2O8
Molecular Weight517.02 g/mol
Exact Mass516.22
IUPAC Name[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESC[C@@H]1O[C@H](O[C@H]2CC[C@H](O)O[C@@H]2C)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Cl)c[nH]2)[C@@H](C)O1
InChIInChI=1S/C24H37ClN2O8/c1-12-17(5-7-19(28)30-12)33-21-10-24(4,26)22(14(3)32-21)35-20-8-6-18(13(2)31-20)34-23(29)16-9-15(25)11-27-16/h9,11-14,17-22,27-28H,5-8,10,26H2,1-4H3/t12-,13-,14+,17+,18+,19-,20+,21-,22+,24-/m1/s1
InChIKeyHVYWTUZRQUODLW-GMKIRKNXSA-N
XLogP2.86
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.02
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate (CID 155547459) is [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate is C[C@@H]1O[C@H](O[C@H]2CC[C@H](O)O[C@@H]2C)C[C@@](C)(N)[C@H]1O[C@H]1CC[C@H](OC(=O)c2cc(Cl)c[nH]2)[C@@H](C)O1.
What is the InChIKey of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is HVYWTUZRQUODLW-GMKIRKNXSA-N. The full InChI is InChI=1S/C24H37ClN2O8/c1-12-17(5-7-19(28)30-12)33-21-10-24(4,26)22(14(3)32-21)35-20-8-6-18(13(2)31-20)34-23(29)16-9-15(25)11-27-16/h9,11-14,17-22,27-28H,5-8,10,26H2,1-4H3/t12-,13-,14+,17+,18+,19-,20+,21-,22+,24-/m1/s1.
What are the key properties of [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate?
[(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 517.02 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-[(2S,3R,4R,6R)-4-amino-6-[(2R,3S,6R)-6-hydroxy-2-methyloxan-3-yl]oxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155547459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).