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

C24H27F3N4O7 — CID 7134500

IUPAC(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N4O7/c25-24(26,27)38-15-8-6-14(7-9-15)29-22(36)31-17-11-23(37,12-18(32)19(17)33)21(35)30-16(20(28)34)10-13-4-2-1-3-5-13/h1-9,16-19,32-33,37H,10-12H2,(H2,28,34)(H,30,35)(H2,29,31,36)/t16-,17+,18-,19-,23+/m1/s1
InChIKeyQDGANUPJXUKTJH-INSLWABXSA-N
MW540.50 g/mol
LogP0.53
Rot. Bonds8

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

(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 7134500) has the molecular formula C24H27F3N4O7 and a molecular weight of 540.50 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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID7134500
Molecular FormulaC24H27F3N4O7
Molecular Weight540.50 g/mol
Exact Mass540.18
IUPAC Name(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C24H27F3N4O7/c25-24(26,27)38-15-8-6-14(7-9-15)29-22(36)31-17-11-23(37,12-18(32)19(17)33)21(35)30-16(20(28)34)10-13-4-2-1-3-5-13/h1-9,16-19,32-33,37H,10-12H2,(H2,28,34)(H,30,35)(H2,29,31,36)/t16-,17+,18-,19-,23+/m1/s1
InChIKeyQDGANUPJXUKTJH-INSLWABXSA-N
XLogP0.53
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 50.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 7134500) is (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is QDGANUPJXUKTJH-INSLWABXSA-N. The full InChI is InChI=1S/C24H27F3N4O7/c25-24(26,27)38-15-8-6-14(7-9-15)29-22(36)31-17-11-23(37,12-18(32)19(17)33)21(35)30-16(20(28)34)10-13-4-2-1-3-5-13/h1-9,16-19,32-33,37H,10-12H2,(H2,28,34)(H,30,35)(H2,29,31,36)/t16-,17+,18-,19-,23+/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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 0.53, 8 rotatable bonds, 7 hydrogen bond donors, and 7 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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 7134500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).