(2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide

C21H28N2O4 — CID 172740943

IUPAC(2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@](C)(N)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIInChI=1S/C21H28N2O4/c1-20(13-27-20)18(24)17(12-14-6-4-5-7-14)23-19(25)21(2,22)15-8-10-16(26-3)11-9-15/h6,8-11,17H,4-5,7,12-13,22H2,1-3H3,(H,23,25)/t17-,20+,21-/m0/s1
InChIKeyJBZZOPDKYOPOOP-WMQCIHAUSA-N
MW372.47 g/mol
LogP2.21
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide

(2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide (PubChem CID 172740943) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide
PubChem CID172740943
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@](C)(N)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIInChI=1S/C21H28N2O4/c1-20(13-27-20)18(24)17(12-14-6-4-5-7-14)23-19(25)21(2,22)15-8-10-16(26-3)11-9-15/h6,8-11,17H,4-5,7,12-13,22H2,1-3H3,(H,23,25)/t17-,20+,21-/m0/s1
InChIKeyJBZZOPDKYOPOOP-WMQCIHAUSA-N
XLogP2.21
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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
(2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide
CID 145433232
(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-[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
N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide
CID 123777094
(2S)-2-amino-N-[(2S)-3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
CID 146587938
N-[3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide
CID 154974145
(2S)-3-cyano-N-[(2S)-1-[[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(2-morpholin-2-ylacetyl)amino]propanamide
CID 142800102
(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3-hydroxy-3-(4-methoxyphenyl)propanamide
CID 176956133
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110437770
(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,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide
CID 142800108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide?
The IUPAC name of (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) is (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide is COc1ccc([C@](C)(N)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide?
The InChIKey is JBZZOPDKYOPOOP-WMQCIHAUSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-20(13-27-20)18(24)17(12-14-6-4-5-7-14)23-19(25)21(2,22)15-8-10-16(26-3)11-9-15/h6,8-11,17H,4-5,7,12-13,22H2,1-3H3,(H,23,25)/t17-,20+,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide?
(2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide has a molecular weight of 372.47 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 172740943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).