[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid

C29H38N6O5S — CID 146257561

IUPAC[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
SMILESC[C@@H]1N=C(N2CCN(C(=O)[C@H](NC(=O)O)C3CCC(N)CC3)C(C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
InChIInChI=1S/C29H38N6O5S/c1-18-25(20-6-3-2-4-7-20)40-28(32-18)34-13-14-35(23(17-34)26(36)31-16-22-8-5-15-41-22)27(37)24(33-29(38)39)19-9-11-21(30)12-10-19/h2-8,15,18-19,21,23-25,33H,9-14,16-17,30H2,1H3,(H,31,36)(H,38,39)/t18-,19?,21?,23?,24+,25+/m0/s1
InChIKeyRJZBOYBTLFZOLF-OSQHWLMMSA-N
MW582.73 g/mol
LogP2.55
Rot. Bonds7

About [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid

[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 146257561) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
PubChem CID146257561
Molecular FormulaC29H38N6O5S
Molecular Weight582.73 g/mol
Exact Mass582.26
IUPAC Name[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
SMILESC[C@@H]1N=C(N2CCN(C(=O)[C@H](NC(=O)O)C3CCC(N)CC3)C(C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
InChIInChI=1S/C29H38N6O5S/c1-18-25(20-6-3-2-4-7-20)40-28(32-18)34-13-14-35(23(17-34)26(36)31-16-22-8-5-15-41-22)27(37)24(33-29(38)39)19-9-11-21(30)12-10-19/h2-8,15,18-19,21,23-25,33H,9-14,16-17,30H2,1H3,(H,31,36)(H,38,39)/t18-,19?,21?,23?,24+,25+/m0/s1
InChIKeyRJZBOYBTLFZOLF-OSQHWLMMSA-N
XLogP2.55
TPSA149.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid with MolForge

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Related Compounds

[(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146257368
(2S)-1-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 146257438
4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride
CID 134522199
(3S)-4-[(2R)-2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylic acid
CID 146257468
(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-[(2R)-6-piperidin-1-yl-2-(propan-2-ylamino)hexanoyl]-N-(thieno[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 146257326
(2-chlorophenyl) (3S)-4-[2-(1-acetylpiperidin-4-yl)-2-(cyclohexylamino)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263871
(2-chlorophenyl) (3S)-4-[2-(cyclohexylamino)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263675
(2-chlorophenyl) (3S)-4-[(2R)-2-(cyclohexylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263833
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635846
(4-methylquinazolin-8-yl) (3S)-4-[(2R)-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 146263708
N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine
CID 170115880
ethyl 2-cyclopropyl-2-(thiophen-2-ylmethylamino)acetate
CID 61310739

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid (CID 146257561) is [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid is C[C@@H]1N=C(N2CCN(C(=O)[C@H](NC(=O)O)C3CCC(N)CC3)C(C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1.
What is the InChIKey of [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid?
The InChIKey is RJZBOYBTLFZOLF-OSQHWLMMSA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-18-25(20-6-3-2-4-7-20)40-28(32-18)34-13-14-35(23(17-34)26(36)31-16-22-8-5-15-41-22)27(37)24(33-29(38)39)19-9-11-21(30)12-10-19/h2-8,15,18-19,21,23-25,33H,9-14,16-17,30H2,1H3,(H,31,36)(H,38,39)/t18-,19?,21?,23?,24+,25+/m0/s1.
What are the key properties of [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid?
[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 582.73 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 146257561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).