propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate

C31H41F2N3O5 — CID 68938953

IUPACpropan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate
SMILESCC(=O)N[C@@H](C)[C@@H](O)C(NC1(c2cccc(C(C)C)c2)CCN(CC(=O)OC(C)C)C(=O)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C31H41F2N3O5/c1-18(2)22-8-7-9-24(12-22)31(10-11-36(27(38)16-31)17-28(39)41-19(3)4)35-29(30(40)20(5)34-21(6)37)23-13-25(32)15-26(33)14-23/h7-9,12-15,18-20,29-30,35,40H,10-11,16-17H2,1-6H3,(H,34,37)/t20-,29?,30+,31?/m0/s1
InChIKeyHNKGGTRKLSCRBO-IHNKYKINSA-N
MW573.68 g/mol
LogP4.07
Rot. Bonds11

About propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate

propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate (PubChem CID 68938953) has the molecular formula C31H41F2N3O5 and a molecular weight of 573.68 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate
PubChem CID68938953
Molecular FormulaC31H41F2N3O5
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Namepropan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate
SMILESCC(=O)N[C@@H](C)[C@@H](O)C(NC1(c2cccc(C(C)C)c2)CCN(CC(=O)OC(C)C)C(=O)C1)c1cc(F)cc(F)c1
InChIInChI=1S/C31H41F2N3O5/c1-18(2)22-8-7-9-24(12-22)31(10-11-36(27(38)16-31)17-28(39)41-19(3)4)35-29(30(40)20(5)34-21(6)37)23-13-25(32)15-26(33)14-23/h7-9,12-15,18-20,29-30,35,40H,10-11,16-17H2,1-6H3,(H,34,37)/t20-,29?,30+,31?/m0/s1
InChIKeyHNKGGTRKLSCRBO-IHNKYKINSA-N
XLogP4.07
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate with MolForge

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Related Compounds

N-((1S,2S)-1-((S)-4-benzyl-3-oxopiperazin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 44586456
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201465
[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201482
N-benzyl-2-[(3S,6S,8Z,11R)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201572
N-benzyl-2-[(3S,6S,8E,12S)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-3-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201606
N-benzyl-2-[(3R,6R,8Z,11R)-11-[(4-fluorophenyl)methyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201874
N-((2S,3R)-4-(3-(3-tert-butylphenyl)-6-oxopiperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486943
N-[(2S,3R)-4-[[4-(3-tert-butylphenyl)-2-oxopiperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486959
(1R,3S)-N-((2S,3S)-3-hydroxy-4-(3-isopropylbenzylamino)-1-phenylbutan-2-yl)-3-(2-(2-oxopiperidin-1-yl)propan-2-yl)cyclohexanecarboxamide
CID 46844428
(1R,3S)-N-((2S,3S)-3-hydroxy-4-(3-isopropylbenzylamino)-1-phenylbutan-2-yl)-3-(2-(N-methylpropionamido)propan-2-yl)cyclohexanecarboxamide
CID 46844429
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(tetrahydrofuran-3-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 46927945
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(2-oxocyclopentyl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862245

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate (CID 68938953) is propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate is CC(=O)N[C@@H](C)[C@@H](O)C(NC1(c2cccc(C(C)C)c2)CCN(CC(=O)OC(C)C)C(=O)C1)c1cc(F)cc(F)c1.
What is the InChIKey of propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate?
The InChIKey is HNKGGTRKLSCRBO-IHNKYKINSA-N. The full InChI is InChI=1S/C31H41F2N3O5/c1-18(2)22-8-7-9-24(12-22)31(10-11-36(27(38)16-31)17-28(39)41-19(3)4)35-29(30(40)20(5)34-21(6)37)23-13-25(32)15-26(33)14-23/h7-9,12-15,18-20,29-30,35,40H,10-11,16-17H2,1-6H3,(H,34,37)/t20-,29?,30+,31?/m0/s1.
What are the key properties of propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate?
propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate has a molecular weight of 573.68 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[(2R,3S)-3-acetamido-1-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-2-oxo-4-(3-propan-2-ylphenyl)piperidin-1-yl]acetate is sourced from PubChem (CID 68938953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).