(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one

C27H33F2N3O3 — CID 70920741

IUPAC(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one
SMILESNC(Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)CC1CCCC1
InChIInChI=1S/C27H33F2N3O3/c28-21-12-20(13-22(29)16-21)14-23(30)26(34)25-27(35)31(17-19-8-2-1-3-9-19)10-11-32(25)24(33)15-18-6-4-5-7-18/h1-3,8-9,12-13,16,18,23,25-26,34H,4-7,10-11,14-15,17,30H2/t23?,25-,26-/m0/s1
InChIKeyBFTAYSPSKBXXMC-HUASTKEASA-N
MW485.58 g/mol
LogP3.02
Rot. Bonds8

About (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one

(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one (PubChem CID 70920741) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one
PubChem CID70920741
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one
SMILESNC(Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)CC1CCCC1
InChIInChI=1S/C27H33F2N3O3/c28-21-12-20(13-22(29)16-21)14-23(30)26(34)25-27(35)31(17-19-8-2-1-3-9-19)10-11-32(25)24(33)15-18-6-4-5-7-18/h1-3,8-9,12-13,16,18,23,25-26,34H,4-7,10-11,14-15,17,30H2/t23?,25-,26-/m0/s1
InChIKeyBFTAYSPSKBXXMC-HUASTKEASA-N
XLogP3.02
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-amino-3-(3-benzyl-5-fluorophenyl)-1-hydroxypropyl]-1-benzylpiperidin-2-one
CID 58096271
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;molecular hydrogen
CID 162110692
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 58096284
(1S,2S)-2-amino-1-(1-benzhydrylpiperidin-2-yl)-3-(3,5-difluorophenyl)propan-1-ol
CID 69194236
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 70327646
N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10225419
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 158582333
2-[1-(cyclobutanecarbonyl)-4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284376
2-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetic acid
CID 110284427
1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4-[(3-fluorophenyl)methyl]piperazine-2,3-dione
CID 53004232
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
1-benzylimidazolidine-2,4-dione;2-cyclohexylacetamide
CID 68593758

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one?
The IUPAC name of (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one (CID 70920741) is (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one is NC(Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)CC1CCCC1.
What is the InChIKey of (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one?
The InChIKey is BFTAYSPSKBXXMC-HUASTKEASA-N. The full InChI is InChI=1S/C27H33F2N3O3/c28-21-12-20(13-22(29)16-21)14-23(30)26(34)25-27(35)31(17-19-8-2-1-3-9-19)10-11-32(25)24(33)15-18-6-4-5-7-18/h1-3,8-9,12-13,16,18,23,25-26,34H,4-7,10-11,14-15,17,30H2/t23?,25-,26-/m0/s1.
What are the key properties of (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one?
(3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one has a molecular weight of 485.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1-benzyl-4-(2-cyclopentylacetyl)piperazin-2-one is sourced from PubChem (CID 70920741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).