(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide

C23H24BrFN2O6 — CID 7134250

IUPAC(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)C2=C[C@@H](Oc3cc(F)ccc3Br)[C@H](O)[C@H](O)C2)C(N)=O)cc1
InChIInChI=1S/C23H24BrFN2O6/c1-32-15-5-2-12(3-6-15)8-17(22(26)30)27-23(31)13-9-18(28)21(29)20(10-13)33-19-11-14(25)4-7-16(19)24/h2-7,10-11,17-18,20-21,28-29H,8-9H2,1H3,(H2,26,30)(H,27,31)/t17-,18+,20+,21+/m0/s1
InChIKeyZSEVGQSVFGJAHJ-UYWIDEMCSA-N
MW523.36 g/mol
LogP1.61
Rot. Bonds8

About (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide

(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 7134250) has the molecular formula C23H24BrFN2O6 and a molecular weight of 523.36 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID7134250
Molecular FormulaC23H24BrFN2O6
Molecular Weight523.36 g/mol
Exact Mass522.08
IUPAC Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)C2=C[C@@H](Oc3cc(F)ccc3Br)[C@H](O)[C@H](O)C2)C(N)=O)cc1
InChIInChI=1S/C23H24BrFN2O6/c1-32-15-5-2-12(3-6-15)8-17(22(26)30)27-23(31)13-9-18(28)21(29)20(10-13)33-19-11-14(25)4-7-16(19)24/h2-7,10-11,17-18,20-21,28-29H,8-9H2,1H3,(H2,26,30)(H,27,31)/t17-,18+,20+,21+/m0/s1
InChIKeyZSEVGQSVFGJAHJ-UYWIDEMCSA-N
XLogP1.61
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.36
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide with MolForge

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Related Compounds

(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
CID 162813827
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
CID 3710289
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide
CID 11865671
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide
CID 7049368
5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid
CID 3858724
3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid
CID 3286055
N-(1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl)-3-[3-(dimethylamino)phenoxy]-4,5-dihydroxycyclohexene-1-carboxamide
CID 3334013
(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate
CID 7049041
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
(1S,3R,4R,5R)-3-acetamido-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,4,5-trihydroxycyclohexane-1-carboxamide
CID 162914109
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide (CID 7134250) is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide is COc1ccc(C[C@H](NC(=O)C2=C[C@@H](Oc3cc(F)ccc3Br)[C@H](O)[C@H](O)C2)C(N)=O)cc1.
What is the InChIKey of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is ZSEVGQSVFGJAHJ-UYWIDEMCSA-N. The full InChI is InChI=1S/C23H24BrFN2O6/c1-32-15-5-2-12(3-6-15)8-17(22(26)30)27-23(31)13-9-18(28)21(29)20(10-13)33-19-11-14(25)4-7-16(19)24/h2-7,10-11,17-18,20-21,28-29H,8-9H2,1H3,(H2,26,30)(H,27,31)/t17-,18+,20+,21+/m0/s1.
What are the key properties of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 523.36 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 7134250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).