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

C24H28N4O5 — CID 163024520

IUPAC(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-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](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H28N4O5/c1-14-7-9-17(10-8-14)26-24(33)28-18-12-16(13-20(29)21(18)30)23(32)27-19(22(25)31)11-15-5-3-2-4-6-15/h2-10,12,18-21,29-30H,11,13H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t18-,19+,20+,21+/m0/s1
InChIKeyBHRDGHATIKYJOG-DOIPELPJSA-N
MW452.51 g/mol
LogP0.75
Rot. Bonds7

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

(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 163024520) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
PubChem CID163024520
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-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](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H28N4O5/c1-14-7-9-17(10-8-14)26-24(33)28-18-12-16(13-20(29)21(18)30)23(32)27-19(22(25)31)11-15-5-3-2-4-6-15/h2-10,12,18-21,29-30H,11,13H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t18-,19+,20+,21+/m0/s1
InChIKeyBHRDGHATIKYJOG-DOIPELPJSA-N
XLogP0.75
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-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 (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The IUPAC name of (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide (CID 163024520) is (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-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](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is BHRDGHATIKYJOG-DOIPELPJSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-14-7-9-17(10-8-14)26-24(33)28-18-12-16(13-20(29)21(18)30)23(32)27-19(22(25)31)11-15-5-3-2-4-6-15/h2-10,12,18-21,29-30H,11,13H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t18-,19+,20+,21+/m0/s1.
What are the key properties of (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 0.75, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 163024520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).