1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea

C24H31ClN2O6 — CID 58492300

IUPAC1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H31ClN2O6/c1-3-26-24(31)27-13-19-20(28)21(29)22(30)23(33-19)15-7-10-18(25)16(12-15)11-14-5-8-17(9-6-14)32-4-2/h5-10,12,19-23,28-30H,3-4,11,13H2,1-2H3,(H2,26,27,31)/t19-,20-,21+,22-,23+/m1/s1
InChIKeyCURWZKQYBDKEAD-ZQGJOIPISA-N
MW478.97 g/mol
LogP2.17
Rot. Bonds8

About 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea

1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea (PubChem CID 58492300) has the molecular formula C24H31ClN2O6 and a molecular weight of 478.97 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
PubChem CID58492300
Molecular FormulaC24H31ClN2O6
Molecular Weight478.97 g/mol
Exact Mass478.19
IUPAC Name1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H31ClN2O6/c1-3-26-24(31)27-13-19-20(28)21(29)22(30)23(33-19)15-7-10-18(25)16(12-15)11-14-5-8-17(9-6-14)32-4-2/h5-10,12,19-23,28-30H,3-4,11,13H2,1-2H3,(H2,26,27,31)/t19-,20-,21+,22-,23+/m1/s1
InChIKeyCURWZKQYBDKEAD-ZQGJOIPISA-N
XLogP2.17
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea 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,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
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxy-N-methyloxane-2-sulfonamide
CID 170331805
(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
2-[4-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]acetic acid
CID 45110100
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
CID 58436550
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea?
The IUPAC name of 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) is 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea is CCNC(=O)NC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea?
The InChIKey is CURWZKQYBDKEAD-ZQGJOIPISA-N. The full InChI is InChI=1S/C24H31ClN2O6/c1-3-26-24(31)27-13-19-20(28)21(29)22(30)23(33-19)15-7-10-18(25)16(12-15)11-14-5-8-17(9-6-14)32-4-2/h5-10,12,19-23,28-30H,3-4,11,13H2,1-2H3,(H2,26,27,31)/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea?
1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea has a molecular weight of 478.97 g/mol, XLogP of 2.17, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea is sourced from PubChem (CID 58492300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).