(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C28H35Cl2NO8 — CID 164575415

IUPAC(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H34ClNO8.ClH/c29-21-8-5-17(13-18(21)12-16-3-6-19(7-4-16)37-20-9-11-36-15-20)27-26(33)25(32)24(31)23(38-27)14-30-10-1-2-22(30)28(34)35;/h3-8,13,20,22-27,31-33H,1-2,9-12,14-15H2,(H,34,35);1H/t20-,22-,23+,24+,25-,26+,27-;/m0./s1
InChIKeyZMJBITSHWAJAFN-LTUDJFQRSA-N
MW584.49 g/mol
LogP2.59
Rot. Bonds8

About (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 164575415) has the molecular formula C28H35Cl2NO8 and a molecular weight of 584.49 g/mol. Its IUPAC name is (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID164575415
Molecular FormulaC28H35Cl2NO8
Molecular Weight584.49 g/mol
Exact Mass583.17
IUPAC Name(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H34ClNO8.ClH/c29-21-8-5-17(13-18(21)12-16-3-6-19(7-4-16)37-20-9-11-36-15-20)27-26(33)25(32)24(31)23(38-27)14-30-10-1-2-22(30)28(34)35;/h3-8,13,20,22-27,31-33H,1-2,9-12,14-15H2,(H,34,35);1H/t20-,22-,23+,24+,25-,26+,27-;/m0./s1
InChIKeyZMJBITSHWAJAFN-LTUDJFQRSA-N
XLogP2.59
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.49
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91827936
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71085532
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid;hydrochloride
CID 164575413
(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
CID 164575414
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 155346410
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 155346407
(3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-methoxyoxolane
CID 157117992
[(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 45111846
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 155346414
(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156613985
2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 123979921
[(2S,3S,4R,5R,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 169433012

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 164575415) is (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is ZMJBITSHWAJAFN-LTUDJFQRSA-N. The full InChI is InChI=1S/C28H34ClNO8.ClH/c29-21-8-5-17(13-18(21)12-16-3-6-19(7-4-16)37-20-9-11-36-15-20)27-26(33)25(32)24(31)23(38-27)14-30-10-1-2-22(30)28(34)35;/h3-8,13,20,22-27,31-33H,1-2,9-12,14-15H2,(H,34,35);1H/t20-,22-,23+,24+,25-,26+,27-;/m0./s1.
What are the key properties of (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 584.49 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 164575415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).