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

C25H27F3N4O7 — CID 7134443

IUPAC(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1
InChIInChI=1S/C25H27F3N4O7/c1-38-16-6-2-13(3-7-16)10-19(22(29)35)31-23(36)14-11-18(21(34)20(33)12-14)32-24(37)30-15-4-8-17(9-5-15)39-25(26,27)28/h2-9,11,18-21,33-34H,10,12H2,1H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t18-,19+,20-,21-/m1/s1
InChIKeyDHNRKHVZTVCSKF-PLACYPQZSA-N
MW552.51 g/mol
LogP1.35
Rot. Bonds9

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

(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 7134443) has the molecular formula C25H27F3N4O7 and a molecular weight of 552.51 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-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-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
PubChem CID7134443
Molecular FormulaC25H27F3N4O7
Molecular Weight552.51 g/mol
Exact Mass552.18
IUPAC Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1
InChIInChI=1S/C25H27F3N4O7/c1-38-16-6-2-13(3-7-16)10-19(22(29)35)31-23(36)14-11-18(21(34)20(33)12-14)32-24(37)30-15-4-8-17(9-5-15)39-25(26,27)28/h2-9,11,18-21,33-34H,10,12H2,1H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t18-,19+,20-,21-/m1/s1
InChIKeyDHNRKHVZTVCSKF-PLACYPQZSA-N
XLogP1.35
TPSA172.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide (CID 7134443) is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1.
What is the InChIKey of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is DHNRKHVZTVCSKF-PLACYPQZSA-N. The full InChI is InChI=1S/C25H27F3N4O7/c1-38-16-6-2-13(3-7-16)10-19(22(29)35)31-23(36)14-11-18(21(34)20(33)12-14)32-24(37)30-15-4-8-17(9-5-15)39-25(26,27)28/h2-9,11,18-21,33-34H,10,12H2,1H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t18-,19+,20-,21-/m1/s1.
What are the key properties of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 552.51 g/mol, XLogP of 1.35, 9 rotatable bonds, 6 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-methoxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 7134443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).