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

C24H30N4O6 — CID 11866361

IUPAC(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H30N4O6/c1-14-7-9-16(10-8-14)26-23(33)28-18-12-24(34,13-19(29)20(18)30)22(32)27-17(21(25)31)11-15-5-3-2-4-6-15/h2-10,17-20,29-30,34H,11-13H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t17-,18+,19-,20-,24+/m1/s1
InChIKeyJYSOACDRFXLEEW-NTOJSVKISA-N
MW470.53 g/mol
LogP-0.06
Rot. Bonds7

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

(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 11866361) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
PubChem CID11866361
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H30N4O6/c1-14-7-9-16(10-8-14)26-23(33)28-18-12-24(34,13-19(29)20(18)30)22(32)27-17(21(25)31)11-15-5-3-2-4-6-15/h2-10,17-20,29-30,34H,11-13H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t17-,18+,19-,20-,24+/m1/s1
InChIKeyJYSOACDRFXLEEW-NTOJSVKISA-N
XLogP-0.06
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 5-0.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (CID 11866361) is (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](Cc3ccccc3)C(N)=O)C[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is JYSOACDRFXLEEW-NTOJSVKISA-N. The full InChI is InChI=1S/C24H30N4O6/c1-14-7-9-16(10-8-14)26-23(33)28-18-12-24(34,13-19(29)20(18)30)22(32)27-17(21(25)31)11-15-5-3-2-4-6-15/h2-10,17-20,29-30,34H,11-13H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t17-,18+,19-,20-,24+/m1/s1.
What are the key properties of (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 470.53 g/mol, XLogP of -0.06, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 11866361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).