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

C24H25F3N4O7 — CID 7134449

IUPAC(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C24H25F3N4O7/c25-24(26,27)38-16-7-3-14(4-8-16)29-23(37)31-17-10-13(11-19(33)20(17)34)22(36)30-18(21(28)35)9-12-1-5-15(32)6-2-12/h1-8,10,17-20,32-34H,9,11H2,(H2,28,35)(H,30,36)(H2,29,31,37)/t17-,18+,19-,20-/m1/s1
InChIKeyDSEHOLQUGMFTMY-IYWMVGAKSA-N
MW538.48 g/mol
LogP1.05
Rot. Bonds8

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

(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 7134449) has the molecular formula C24H25F3N4O7 and a molecular weight of 538.48 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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
PubChem CID7134449
Molecular FormulaC24H25F3N4O7
Molecular Weight538.48 g/mol
Exact Mass538.17
IUPAC Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C24H25F3N4O7/c25-24(26,27)38-16-7-3-14(4-8-16)29-23(37)31-17-10-13(11-19(33)20(17)34)22(36)30-18(21(28)35)9-12-1-5-15(32)6-2-12/h1-8,10,17-20,32-34H,9,11H2,(H2,28,35)(H,30,36)(H2,29,31,37)/t17-,18+,19-,20-/m1/s1
InChIKeyDSEHOLQUGMFTMY-IYWMVGAKSA-N
XLogP1.05
TPSA183.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 51.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (CID 7134449) is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1=C[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is DSEHOLQUGMFTMY-IYWMVGAKSA-N. The full InChI is InChI=1S/C24H25F3N4O7/c25-24(26,27)38-16-7-3-14(4-8-16)29-23(37)31-17-10-13(11-19(33)20(17)34)22(36)30-18(21(28)35)9-12-1-5-15(32)6-2-12/h1-8,10,17-20,32-34H,9,11H2,(H2,28,35)(H,30,36)(H2,29,31,37)/t17-,18+,19-,20-/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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 538.48 g/mol, XLogP of 1.05, 8 rotatable bonds, 7 hydrogen bond donors, and 7 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-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 7134449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).