(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide

C23H26N2O7 — CID 162813827

IUPAC(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
SMILESCOc1ccc(O[C@H]2C=C(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H26N2O7/c1-31-16-6-8-17(9-7-16)32-20-12-14(11-19(27)21(20)28)23(30)25-18(22(24)29)10-13-2-4-15(26)5-3-13/h2-9,12,18-21,26-28H,10-11H2,1H3,(H2,24,29)(H,25,30)/t18-,19+,20-,21+/m0/s1
InChIKeyCCVRNXGHBVVNJT-JSXRDJHFSA-N
MW442.47 g/mol
LogP0.41
Rot. Bonds8

About (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide

(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide (PubChem CID 162813827) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
PubChem CID162813827
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
SMILESCOc1ccc(O[C@H]2C=C(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H26N2O7/c1-31-16-6-8-17(9-7-16)32-20-12-14(11-19(27)21(20)28)23(30)25-18(22(24)29)10-13-2-4-15(26)5-3-13/h2-9,12,18-21,26-28H,10-11H2,1H3,(H2,24,29)(H,25,30)/t18-,19+,20-,21+/m0/s1
InChIKeyCCVRNXGHBVVNJT-JSXRDJHFSA-N
XLogP0.41
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide with MolForge

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Related Compounds

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]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide
CID 7134250
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(propylcarbamoylamino)cyclohexene-1-carboxamide
CID 11865671
(3R)-3-[[(3R,4R,5R)-3-(4-chlorophenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoate
CID 7049041
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
5-amino-4-[(4,5-dihydroxy-3-naphthalen-1-yloxycyclohexene-1-carbonyl)amino]-5-oxopentanoic acid
CID 3858724
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl 3-(4-hydroxyphenyl)-2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 108798776
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
2-[2-[[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 3801911

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide?
The IUPAC name of (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) is (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide is COc1ccc(O[C@H]2C=C(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)C[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide?
The InChIKey is CCVRNXGHBVVNJT-JSXRDJHFSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-31-16-6-8-17(9-7-16)32-20-12-14(11-19(27)21(20)28)23(30)25-18(22(24)29)10-13-2-4-15(26)5-3-13/h2-9,12,18-21,26-28H,10-11H2,1H3,(H2,24,29)(H,25,30)/t18-,19+,20-,21+/m0/s1.
What are the key properties of (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide?
(3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 0.41, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 162813827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).