(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

C26H33ClN2O7 — CID 163447915

IUPAC(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
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CN4CC(O)C[C@H]4C(N)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H33ClN2O7/c1-2-35-18-6-3-14(4-7-18)9-16-10-15(5-8-19(16)27)25-24(33)23(32)22(31)21(36-25)13-29-12-17(30)11-20(29)26(28)34/h3-8,10,17,20-25,30-33H,2,9,11-13H2,1H3,(H2,28,34)/t17?,20-,21+,22+,23-,24+,25-/m0/s1
InChIKeyBEBPKGPOYYWNLQ-OOOPVMALSA-N
MW521.01 g/mol
LogP0.77
Rot. Bonds8

About (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

(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 (PubChem CID 163447915) has the molecular formula C26H33ClN2O7 and a molecular weight of 521.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163447915
Molecular FormulaC26H33ClN2O7
Molecular Weight521.01 g/mol
Exact Mass520.20
IUPAC Name(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
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CN4CC(O)C[C@H]4C(N)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C26H33ClN2O7/c1-2-35-18-6-3-14(4-7-18)9-16-10-15(5-8-19(16)27)25-24(33)23(32)22(31)21(36-25)13-29-12-17(30)11-20(29)26(28)34/h3-8,10,17,20-25,30-33H,2,9,11-13H2,1H3,(H2,28,34)/t17?,20-,21+,22+,23-,24+,25-/m0/s1
InChIKeyBEBPKGPOYYWNLQ-OOOPVMALSA-N
XLogP0.77
TPSA145.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

[(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,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(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)-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
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
CID 58492300
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CN4CC(O)C[C@H]4C(N)=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (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?
The InChIKey is BEBPKGPOYYWNLQ-OOOPVMALSA-N. The full InChI is InChI=1S/C26H33ClN2O7/c1-2-35-18-6-3-14(4-7-18)9-16-10-15(5-8-19(16)27)25-24(33)23(32)22(31)21(36-25)13-29-12-17(30)11-20(29)26(28)34/h3-8,10,17,20-25,30-33H,2,9,11-13H2,1H3,(H2,28,34)/t17?,20-,21+,22+,23-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.01 g/mol, XLogP of 0.77, 8 rotatable bonds, 5 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-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163447915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).