(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide

C24H26F2N4O6 — CID 7049286

IUPAC(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Nc3ccc(F)cc3F)[C@@H](O)[C@H](O)C2)C(N)=O)cc1
InChIInChI=1S/C24H26F2N4O6/c1-36-15-5-2-12(3-6-15)8-19(22(27)33)28-23(34)13-9-18(21(32)20(31)10-13)30-24(35)29-17-7-4-14(25)11-16(17)26/h2-7,9,11,18-21,31-32H,8,10H2,1H3,(H2,27,33)(H,28,34)(H2,29,30,35)/t18-,19+,20-,21-/m1/s1
InChIKeyXEGBNLPPENYPSC-PLACYPQZSA-N
MW504.49 g/mol
LogP0.73
Rot. Bonds8

About (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide

(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 7049286) has the molecular formula C24H26F2N4O6 and a molecular weight of 504.49 g/mol. Its IUPAC name is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID7049286
Molecular FormulaC24H26F2N4O6
Molecular Weight504.49 g/mol
Exact Mass504.18
IUPAC Name(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Nc3ccc(F)cc3F)[C@@H](O)[C@H](O)C2)C(N)=O)cc1
InChIInChI=1S/C24H26F2N4O6/c1-36-15-5-2-12(3-6-15)8-19(22(27)33)28-23(34)13-9-18(21(32)20(31)10-13)30-24(35)29-17-7-4-14(25)11-16(17)26/h2-7,9,11,18-21,31-32H,8,10H2,1H3,(H2,27,33)(H,28,34)(H2,29,30,35)/t18-,19+,20-,21-/m1/s1
InChIKeyXEGBNLPPENYPSC-PLACYPQZSA-N
XLogP0.73
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 50.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-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 (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide (CID 7049286) is (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for (3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide is COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Nc3ccc(F)cc3F)[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]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is XEGBNLPPENYPSC-PLACYPQZSA-N. The full InChI is InChI=1S/C24H26F2N4O6/c1-36-15-5-2-12(3-6-15)8-19(22(27)33)28-23(34)13-9-18(21(32)20(31)10-13)30-24(35)29-17-7-4-14(25)11-16(17)26/h2-7,9,11,18-21,31-32H,8,10H2,1H3,(H2,27,33)(H,28,34)(H2,29,30,35)/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]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 504.49 g/mol, XLogP of 0.73, 8 rotatable bonds, 6 hydrogen bond donors, and 6 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]-3-[(2,4-difluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 7049286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).