(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid

C27H34ClNO7 — CID 159118578

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1.[2H]C1(c2ccc(C([2H])([2H])c3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1
InChIInChI=1S/C22H25ClO5.C5H9NO2/c23-17-8-7-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-1-3-13(4-2-12)14-5-6-14;7-5(8)4-2-1-3-6-4/h1-4,7-8,10,14,18-22,24-27H,5-6,9,11H2;4,6H,1-3H2,(H,7,8)/t18-,19-,20+,21-,22+;4-/m10/s1/i9D2,14D;
InChIKeyKFJZAWSZUKEHFY-OYTSRBMQSA-N
MW523.04 g/mol
LogP2.15
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 159118578) has the molecular formula C27H34ClNO7 and a molecular weight of 523.04 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID159118578
Molecular FormulaC27H34ClNO7
Molecular Weight523.04 g/mol
Exact Mass522.22
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1.[2H]C1(c2ccc(C([2H])([2H])c3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1
InChIInChI=1S/C22H25ClO5.C5H9NO2/c23-17-8-7-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-1-3-13(4-2-12)14-5-6-14;7-5(8)4-2-1-3-6-4/h1-4,7-8,10,14,18-22,24-27H,5-6,9,11H2;4,6H,1-3H2,(H,7,8)/t18-,19-,20+,21-,22+;4-/m10/s1/i9D2,14D;
InChIKeyKFJZAWSZUKEHFY-OYTSRBMQSA-N
XLogP2.15
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid (CID 159118578) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1.[2H]C1(c2ccc(C([2H])([2H])c3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)CC1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is KFJZAWSZUKEHFY-OYTSRBMQSA-N. The full InChI is InChI=1S/C22H25ClO5.C5H9NO2/c23-17-8-7-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-1-3-13(4-2-12)14-5-6-14;7-5(8)4-2-1-3-6-4/h1-4,7-8,10,14,18-22,24-27H,5-6,9,11H2;4,6H,1-3H2,(H,7,8)/t18-,19-,20+,21-,22+;4-/m10/s1/i9D2,14D;.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 523.04 g/mol, XLogP of 2.15, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159118578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).