(3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide

C16H19FN4O5 — CID 162887945

IUPAC(3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESNC(=O)CNC(=O)C1=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H19FN4O5/c17-9-2-1-3-10(6-9)20-16(26)21-11-4-8(5-12(22)14(11)24)15(25)19-7-13(18)23/h1-4,6,11-12,14,22,24H,5,7H2,(H2,18,23)(H,19,25)(H2,20,21,26)/t11-,12+,14+/m0/s1
InChIKeyIRHWXFHFMDFBCO-OUCADQQQSA-N
MW366.35 g/mol
LogP-1.03
Rot. Bonds5

About (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide

(3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide (PubChem CID 162887945) has the molecular formula C16H19FN4O5 and a molecular weight of 366.35 g/mol. Its IUPAC name is (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
PubChem CID162887945
Molecular FormulaC16H19FN4O5
Molecular Weight366.35 g/mol
Exact Mass366.13
IUPAC Name(3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
SMILESNC(=O)CNC(=O)C1=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H19FN4O5/c17-9-2-1-3-10(6-9)20-16(26)21-11-4-8(5-12(22)14(11)24)15(25)19-7-13(18)23/h1-4,6,11-12,14,22,24H,5,7H2,(H2,18,23)(H,19,25)(H2,20,21,26)/t11-,12+,14+/m0/s1
InChIKeyIRHWXFHFMDFBCO-OUCADQQQSA-N
XLogP-1.03
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.35
LogP ≤ 5-1.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carbonyl]amino]-3-methylbutanoate
CID 3804479
1-(3-aminocyclobutyl)-3-(3-fluorophenyl)urea
CID 61029509
(3R,4R,5R)-3-[(3-acetylphenyl)carbamoylamino]-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4,5-dihydroxycyclohexene-1-carboxamide
CID 11912276
3-acetamido-N-(2-amino-2-oxoethyl)benzamide
CID 47116875
1-[4-(ethylamino)cyclohexyl]-3-(3-fluorophenyl)urea
CID 61030345
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-fluorophenyl)urea
CID 63631483
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
1-[2-(4-aminocyclohexyl)oxyethyl]-3-(3-fluorophenyl)urea
CID 63869255
1-(3-fluorophenyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111472706
1-(3-fluorophenyl)-3-[[3-[[(3-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835568
1-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(3-fluorophenyl)urea
CID 61150447

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The IUPAC name of (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide (CID 162887945) is (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The canonical SMILES for (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide is NC(=O)CNC(=O)C1=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
The InChIKey is IRHWXFHFMDFBCO-OUCADQQQSA-N. The full InChI is InChI=1S/C16H19FN4O5/c17-9-2-1-3-10(6-9)20-16(26)21-11-4-8(5-12(22)14(11)24)15(25)19-7-13(18)23/h1-4,6,11-12,14,22,24H,5,7H2,(H2,18,23)(H,19,25)(H2,20,21,26)/t11-,12+,14+/m0/s1.
What are the key properties of (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide?
(3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide has a molecular weight of 366.35 g/mol, XLogP of -1.03, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide is sourced from PubChem (CID 162887945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).