3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide

C22H30FN3O4 — CID 70326171

IUPAC3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide
SMILESCC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C22H30FN3O4/c1-3-18-19(17(27)12-30-18)26-21(29)16(11-22(2)6-4-5-7-22)25-20(28)13-8-14(23)10-15(24)9-13/h8-10,16,18-19H,3-7,11-12,24H2,1-2H3,(H,25,28)(H,26,29)/t16-,18-,19+/m0/s1
InChIKeyMLLPNEAHASABFG-YTQUADARSA-N
MW419.50 g/mol
LogP2.34
Rot. Bonds7

About 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide

3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide (PubChem CID 70326171) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide
PubChem CID70326171
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide
SMILESCC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C22H30FN3O4/c1-3-18-19(17(27)12-30-18)26-21(29)16(11-22(2)6-4-5-7-22)25-20(28)13-8-14(23)10-15(24)9-13/h8-10,16,18-19H,3-7,11-12,24H2,1-2H3,(H,25,28)(H,26,29)/t16-,18-,19+/m0/s1
InChIKeyMLLPNEAHASABFG-YTQUADARSA-N
XLogP2.34
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide with MolForge

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Related Compounds

N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-3-hydroxybenzamide
CID 143243394
N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 70325462
N-[1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]-4-(propan-2-ylsulfanylamino)benzamide
CID 143243356
N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-5-carboxamide
CID 143243387
N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfonylamino]benzamide
CID 44571214
3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 70325518
3-amino-N-(1-ethylcyclobutyl)-5-fluorobenzamide
CID 113488542
3-amino-5-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114628218
4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfanylamino]-N-[(2S)-1-(1-methylcyclopentyl)-3-oxobutan-2-yl]benzamide;(4S,5S)-5-ethyl-4-methyloxolan-3-one
CID 143243453
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83183642
3-(dimethylamino)-4-hydroxy-N-[(2S)-3-(1-methylcyclopentyl)-1-oxo-1-[(4-oxooxolan-3-yl)methylamino]propan-2-yl]benzamide
CID 143243417
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluorobenzamide
CID 107162855

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide?
The IUPAC name of 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide (CID 70326171) is 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide?
The canonical SMILES for 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide is CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide?
The InChIKey is MLLPNEAHASABFG-YTQUADARSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-3-18-19(17(27)12-30-18)26-21(29)16(11-22(2)6-4-5-7-22)25-20(28)13-8-14(23)10-15(24)9-13/h8-10,16,18-19H,3-7,11-12,24H2,1-2H3,(H,25,28)(H,26,29)/t16-,18-,19+/m0/s1.
What are the key properties of 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide?
3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide has a molecular weight of 419.50 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-1-[[(2S,3S)-2-ethyl-4-oxooxolan-3-yl]amino]-3-(1-methylcyclopentyl)-1-oxopropan-2-yl]-5-fluorobenzamide is sourced from PubChem (CID 70326171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).