(2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide

C26H31ClN2O7 — CID 66986205

IUPAC(2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](C(=O)N4CCC[C@H]4C(N)=O)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H31ClN2O7/c1-2-35-17-8-5-14(6-9-17)12-16-13-15(7-10-18(16)27)23-21(31)20(30)22(32)24(36-23)26(34)29-11-3-4-19(29)25(28)33/h5-10,13,19-24,30-32H,2-4,11-12H2,1H3,(H2,28,33)/t19-,20-,21+,22+,23-,24-/m0/s1
InChIKeyJMCRZYQCPYAFBL-PQZIIDKGSA-N
MW518.99 g/mol
LogP1.33
Rot. Bonds7

About (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 66986205) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 g/mol. Its IUPAC name is (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID66986205
Molecular FormulaC26H31ClN2O7
Molecular Weight518.99 g/mol
Exact Mass518.18
IUPAC Name(2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](C(=O)N4CCC[C@H]4C(N)=O)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H31ClN2O7/c1-2-35-17-8-5-14(6-9-17)12-16-13-15(7-10-18(16)27)23-21(31)20(30)22(32)24(36-23)26(34)29-11-3-4-19(29)25(28)33/h5-10,13,19-24,30-32H,2-4,11-12H2,1H3,(H2,28,33)/t19-,20-,21+,22+,23-,24-/m0/s1
InChIKeyJMCRZYQCPYAFBL-PQZIIDKGSA-N
XLogP1.33
TPSA142.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
[(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
(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163447915
(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959136
(2S)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959181
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-cyclopentylsulfanyloxane-3,4,5-triol
CID 66885069
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxane-3,4,5-triol
CID 143959146
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide (CID 66986205) is (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide is CCOc1ccc(Cc2cc([C@@H]3O[C@H](C(=O)N4CCC[C@H]4C(N)=O)[C@H](O)[C@@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JMCRZYQCPYAFBL-PQZIIDKGSA-N. The full InChI is InChI=1S/C26H31ClN2O7/c1-2-35-17-8-5-14(6-9-17)12-16-13-15(7-10-18(16)27)23-21(31)20(30)22(32)24(36-23)26(34)29-11-3-4-19(29)25(28)33/h5-10,13,19-24,30-32H,2-4,11-12H2,1H3,(H2,28,33)/t19-,20-,21+,22+,23-,24-/m0/s1.
What are the key properties of (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 518.99 g/mol, XLogP of 1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66986205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).