3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide

C30H35ClN2O6 — CID 58492313

IUPAC3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CN(C)c4cccc(C(=O)NC)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C30H35ClN2O6/c1-4-38-23-11-8-18(9-12-23)14-21-15-19(10-13-24(21)31)29-28(36)27(35)26(34)25(39-29)17-33(3)22-7-5-6-20(16-22)30(37)32-2/h5-13,15-16,25-29,34-36H,4,14,17H2,1-3H3,(H,32,37)/t25-,26-,27+,28-,29+/m1/s1
InChIKeyPUUCTMNZNUYHAY-RQKPWJHBSA-N
MW555.07 g/mol
LogP3.35
Rot. Bonds9

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

3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide (PubChem CID 58492313) has the molecular formula C30H35ClN2O6 and a molecular weight of 555.07 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide
PubChem CID58492313
Molecular FormulaC30H35ClN2O6
Molecular Weight555.07 g/mol
Exact Mass554.22
IUPAC Name3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CN(C)c4cccc(C(=O)NC)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C30H35ClN2O6/c1-4-38-23-11-8-18(9-12-23)14-21-15-19(10-13-24(21)31)29-28(36)27(35)26(34)25(39-29)17-33(3)22-7-5-6-20(16-22)30(37)32-2/h5-13,15-16,25-29,34-36H,4,14,17H2,1-3H3,(H,32,37)/t25-,26-,27+,28-,29+/m1/s1
InChIKeyPUUCTMNZNUYHAY-RQKPWJHBSA-N
XLogP3.35
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.07
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide with MolForge

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Related Compounds

methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate
CID 76802846
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
(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
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
(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
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide?
The IUPAC name of 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide (CID 58492313) is 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide.
What is the SMILES notation for 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide?
The canonical SMILES for 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CN(C)c4cccc(C(=O)NC)c4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide?
The InChIKey is PUUCTMNZNUYHAY-RQKPWJHBSA-N. The full InChI is InChI=1S/C30H35ClN2O6/c1-4-38-23-11-8-18(9-12-23)14-21-15-19(10-13-24(21)31)29-28(36)27(35)26(34)25(39-29)17-33(3)22-7-5-6-20(16-22)30(37)32-2/h5-13,15-16,25-29,34-36H,4,14,17H2,1-3H3,(H,32,37)/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide?
3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide has a molecular weight of 555.07 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide is sourced from PubChem (CID 58492313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).