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

C25H29F3N4O8 — CID 7134525

IUPAC(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2)C(N)=O)cc1
InChIInChI=1S/C25H29F3N4O8/c1-39-15-6-2-13(3-7-15)10-17(21(29)35)31-22(36)24(38)11-18(20(34)19(33)12-24)32-23(37)30-14-4-8-16(9-5-14)40-25(26,27)28/h2-9,17-20,33-34,38H,10-12H2,1H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t17-,18-,19+,20+,24-/m0/s1
InChIKeyLYYAYPDJHBIWMG-MAEPKYQWSA-N
MW570.52 g/mol
LogP0.54
Rot. Bonds9

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

(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 7134525) has the molecular formula C25H29F3N4O8 and a molecular weight of 570.52 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-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-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
PubChem CID7134525
Molecular FormulaC25H29F3N4O8
Molecular Weight570.52 g/mol
Exact Mass570.19
IUPAC Name(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2)C(N)=O)cc1
InChIInChI=1S/C25H29F3N4O8/c1-39-15-6-2-13(3-7-15)10-17(21(29)35)31-22(36)24(38)11-18(20(34)19(33)12-24)32-23(37)30-14-4-8-16(9-5-14)40-25(26,27)28/h2-9,17-20,33-34,38H,10-12H2,1H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t17-,18-,19+,20+,24-/m0/s1
InChIKeyLYYAYPDJHBIWMG-MAEPKYQWSA-N
XLogP0.54
TPSA192.47 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 50.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-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-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide (CID 7134525) is (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-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-3-(4-methoxyphenyl)-1-oxopropan-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-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is COc1ccc(C[C@H](NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2)C(N)=O)cc1.
What is the InChIKey of (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is LYYAYPDJHBIWMG-MAEPKYQWSA-N. The full InChI is InChI=1S/C25H29F3N4O8/c1-39-15-6-2-13(3-7-15)10-17(21(29)35)31-22(36)24(38)11-18(20(34)19(33)12-24)32-23(37)30-14-4-8-16(9-5-14)40-25(26,27)28/h2-9,17-20,33-34,38H,10-12H2,1H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t17-,18-,19+,20+,24-/m0/s1.
What are the key properties of (1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 570.52 g/mol, XLogP of 0.54, 9 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-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 7134525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).