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

C22H25F3N4O7S — CID 7134494

IUPAC(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@H](Cc1cccs1)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/C22H25F3N4O7S/c23-22(24,25)36-12-5-3-11(4-6-12)27-20(34)29-15-9-21(35,10-16(30)17(15)31)19(33)28-14(18(26)32)8-13-2-1-7-37-13/h1-7,14-17,30-31,35H,8-10H2,(H2,26,32)(H,28,33)(H2,27,29,34)/t14-,15-,16+,17+,21-/m0/s1
InChIKeyDTMSCCVJXWQUNM-YYYYNJOWSA-N
MW546.52 g/mol
LogP0.60
Rot. Bonds8

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

(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 7134494) has the molecular formula C22H25F3N4O7S and a molecular weight of 546.52 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID7134494
Molecular FormulaC22H25F3N4O7S
Molecular Weight546.52 g/mol
Exact Mass546.14
IUPAC Name(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@H](Cc1cccs1)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/C22H25F3N4O7S/c23-22(24,25)36-12-5-3-11(4-6-12)27-20(34)29-15-9-21(35,10-16(30)17(15)31)19(33)28-14(18(26)32)8-13-2-1-7-37-13/h1-7,14-17,30-31,35H,8-10H2,(H2,26,32)(H,28,33)(H2,27,29,34)/t14-,15-,16+,17+,21-/m0/s1
InChIKeyDTMSCCVJXWQUNM-YYYYNJOWSA-N
XLogP0.60
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 50.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-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-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 7134494) is (1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-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-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is NC(=O)[C@H](Cc1cccs1)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-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is DTMSCCVJXWQUNM-YYYYNJOWSA-N. The full InChI is InChI=1S/C22H25F3N4O7S/c23-22(24,25)36-12-5-3-11(4-6-12)27-20(34)29-15-9-21(35,10-16(30)17(15)31)19(33)28-14(18(26)32)8-13-2-1-7-37-13/h1-7,14-17,30-31,35H,8-10H2,(H2,26,32)(H,28,33)(H2,27,29,34)/t14-,15-,16+,17+,21-/m0/s1.
What are the key properties of (1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 0.60, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-N-[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 7134494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).