(2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide

C22H30N2O5S — CID 146587938

IUPAC(2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCC1(C(=O)[C@H](CC2=CCCCC2)NC(=O)[C@@H](N)Cc2ccc(S(C)(=O)=O)cc2)CO1
InChIInChI=1S/C22H30N2O5S/c1-22(14-29-22)20(25)19(13-15-6-4-3-5-7-15)24-21(26)18(23)12-16-8-10-17(11-9-16)30(2,27)28/h6,8-11,18-19H,3-5,7,12-14,23H2,1-2H3,(H,24,26)/t18-,19-,22?/m0/s1
InChIKeyRTFXKOPMYGCBQW-NVPCEHRXSA-N
MW434.56 g/mol
LogP1.69
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide

(2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide (PubChem CID 146587938) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
PubChem CID146587938
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCC1(C(=O)[C@H](CC2=CCCCC2)NC(=O)[C@@H](N)Cc2ccc(S(C)(=O)=O)cc2)CO1
InChIInChI=1S/C22H30N2O5S/c1-22(14-29-22)20(25)19(13-15-6-4-3-5-7-15)24-21(26)18(23)12-16-8-10-17(11-9-16)30(2,27)28/h6,8-11,18-19H,3-5,7,12-14,23H2,1-2H3,(H,24,26)/t18-,19-,22?/m0/s1
InChIKeyRTFXKOPMYGCBQW-NVPCEHRXSA-N
XLogP1.69
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[4-(hydroxymethyl)phenyl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 176956032
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
(2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 131737036
(2S)-N-[2-[[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
CID 144719535
(3R)-N'-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(3-hydroxy-4-methoxyphenyl)-1-oxopropan-2-yl]-2-(2-hydroxypropan-2-yl)-3-methylbutanediamide
CID 140699636
(2S)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropylphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 176956052
2-(cyclohexen-1-ylmethyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
CID 157425875
N-[3-(cyclopenten-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-2-[2-[[2-(dipropylamino)acetyl]amino]propanoylamino]-3-(4-methoxyphenyl)propanamide
CID 130394650
(2S)-N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-2-(oxetan-3-yl)acetyl]amino]propanamide
CID 138474471
(2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide
CID 172740943
(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 42638784
(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;(2S)-N-[(2S,5R)-5-(cyclohexen-1-ylmethyl)-6-[(2R)-2-methyloxiran-2-yl]-1-(4-methylsulfonylphenyl)-3,6-dioxohexan-2-yl]-2-(hydroxymethyl)-5-morpholin-4-yl-4-oxopentanamide;bis(N-[(2R,5R)-6-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-4-hydroxy-1-methylcyclohexane-1-carboxamide)
CID 159523436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide (CID 146587938) is (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide is CC1(C(=O)[C@H](CC2=CCCCC2)NC(=O)[C@@H](N)Cc2ccc(S(C)(=O)=O)cc2)CO1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide?
The InChIKey is RTFXKOPMYGCBQW-NVPCEHRXSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-22(14-29-22)20(25)19(13-15-6-4-3-5-7-15)24-21(26)18(23)12-16-8-10-17(11-9-16)30(2,27)28/h6,8-11,18-19H,3-5,7,12-14,23H2,1-2H3,(H,24,26)/t18-,19-,22?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide?
(2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide has a molecular weight of 434.56 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 146587938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).