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

C24H28N4O6 — CID 11866326

IUPAC(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
SMILESCc1ccc(NC(=O)N[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/C24H28N4O6/c1-13-2-6-16(7-3-13)26-24(34)28-18-11-15(12-20(30)21(18)31)23(33)27-19(22(25)32)10-14-4-8-17(29)9-5-14/h2-9,11,18-21,29-31H,10,12H2,1H3,(H2,25,32)(H,27,33)(H2,26,28,34)/t18-,19+,20-,21-/m1/s1
InChIKeyLJSUJFKSYLXCDE-PLACYPQZSA-N
MW468.51 g/mol
LogP0.46
Rot. Bonds7

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

(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 11866326) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
PubChem CID11866326
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
SMILESCc1ccc(NC(=O)N[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/C24H28N4O6/c1-13-2-6-16(7-3-13)26-24(34)28-18-11-15(12-20(30)21(18)31)23(33)27-19(22(25)32)10-14-4-8-17(29)9-5-14/h2-9,11,18-21,29-31H,10,12H2,1H3,(H2,25,32)(H,27,33)(H2,26,28,34)/t18-,19+,20-,21-/m1/s1
InChIKeyLJSUJFKSYLXCDE-PLACYPQZSA-N
XLogP0.46
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 50.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide (CID 11866326) is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide is Cc1ccc(NC(=O)N[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 (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is LJSUJFKSYLXCDE-PLACYPQZSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-13-2-6-16(7-3-13)26-24(34)28-18-11-15(12-20(30)21(18)31)23(33)27-19(22(25)32)10-14-4-8-17(29)9-5-14/h2-9,11,18-21,29-31H,10,12H2,1H3,(H2,25,32)(H,27,33)(H2,26,28,34)/t18-,19+,20-,21-/m1/s1.
What are the key properties of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 0.46, 7 rotatable bonds, 7 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-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 11866326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).